Supplementary Information Cytotoxic Rocaglate Derivatives from the Leaves of




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Supplementary Information

Cytotoxic Rocaglate Derivatives from the Leaves of Aglaia perviridis

Fa-Liang An, Xiao-Bing Wang, Hui Wang, Zhong-Rui Li, Ming-Hua Yang, Jun Luo*, Ling-Yi Kong*

State Key Laboratory of Natural Medicines, Department of Natural Medicinal Chemistry, China Pharmaceutical University, 24 Tong Jia Xiang, Nanjing 210009, People’s Republic of China

*Tel/Fax: +86-25-83271405. E-mail: cpu_lykong@126.com (L.-Y. Kong)

*Tel/Fax: +86-25-83271704. E-mail:luojun1981ly@163.com (J. Luo)



Supporting information list.

Figure S1-1. 1H NMR spectrum of compound 1 (CDCl3, 500 MHz).

Figure S1-2. 13C NMR spectrum of compound 1 (CDCl3, 125 MHz).

Figure S1-3. HSQC spectrum of compound 1 (CDCl3).

Figure S1-4. HMBC spectrum of compound 1 (CDCl3).

Figure S1-5. ROESY spectrum of compound 1 (CDCl3).

Figure S1-6. 1H-1H COSY spectrum of compound 1 (CDCl3).

Figure S1-7. HRESIMS of compound 1.

Figure S2-1. 1H NMR spectrum of compound 2 (CDCl3, 500 MHz).

Figure S2-2. 13C NMR spectrum of compound 2 (CDCl3, 125 MHz).

Figure S2-3. HSQC spectrum of compound 2 (CDCl3).

Figure S2-4. HMBC spectrum of compound 2 (CDCl3).

Figure S2-5. ROESY spectrum of compound 2 (CDCl3).

Figure S2-6. HRESIMS of compound 2.

Figure S3-1. 1H NMR spectrum of compound 3 (CDCl3, 500 MHz).

Figure S3-2. 13C NMR spectrum of compound 3 (CDCl3, 125 MHz).

Figure S3-3. HSQC spectrum of compound 3 (CDCl3).

Figure S3-4. HMBC spectrum of compound 3 (CDCl3,).

Figure S3-5. ROESY spectrum of compound 3 (CDCl3).

Figure S3-6. HRESIMS of compound 3.

Figure S4-1. 1H NMR spectrum of compound 4 (CDCl3, 500 MHz).

Figure S4-2. 13C NMR spectrum of compound 4 (CDCl3, 125 MHz).

Figure S4-3. HSQC spectrum of compound 4 (CD3OD).

Figure S4-4. HMBC spectrum of compound 4 (CD3OD).

Figure S4-5. ROESY spectrum of compound 4 (CD3OD).

Figure S4-6. HRESIMS of compound 4.

Figure S5-1. 1H NMR spectrum of compound 5 (CDCl3, 500 MHz).

Figure S5-2. 13C NMR spectrum of compound 5 (CDCl3, 125 MHz).

Figure S5-3. HSQC spectrum of compound 5 (CDCl3).

Figure S5-4. HMBC spectrum of compound 5 (CDCl3).

Figure S5-5. ROESY spectrum of compound 5 (CDCl3).

Figure S5-6. HRESIMS of compound 5.

Figure S6-1. 1H NMR spectrum of compound 6 (CDCl3, 500 MHz).

Figure S6-2. 13C NMR spectrum of compound 6 (CDCl3, 125 MHz).

Figure S6-3. HSQC spectrum of compound 6 (CDCl3).

Figure S6-4. HMBC spectrum of compound 6 (CDCl3).

Figure S6-5. ROESY spectrum of compound 6 (CDCl3).

Figure S6-6. HRESIMS of compound 6.

Figure S7-1. 1H NMR spectrum of compound 7 (CDCl3, 500 MHz).

Figure S7-2. 13C NMR spectrum of compound 7 (CDCl3, 125 MHz).

Figure S7-3. HSQC spectrum of compound 7 (CDCl3).

Figure S7-4. HMBC spectrum of compound 7 (CDCl3).

Figure S7-5. ROESY spectrum of compound 7 (CDCl3).

Figure S7-6. HRESIMS of compound 7.

Figure S8-1. 1H NMR spectrum of compound 8 (CDCl3, 500 MHz).

Figure S8-2. 13C NMR spectrum of compound 8 (CDCl3, 125 MHz).

Figure S8-3. HSQC spectrum of compound 8 (CDCl3).

Figure S8-4. HMBC spectrum of compound 8 (CDCl3).

Figure S8-5. ROESY spectrum of compound 8 (CDCl3).

Figure S8-6. HRESIMS of compound 8.

Figure S9-1. 1H NMR spectrum of compound 9 (CDCl3, 500 MHz).

Figure S9-2. 13C NMR spectrum of compound 9 (CDCl3, 125 MHz).

Figure S9-3. HSQC spectrum of compound 9 (CDCl3).

Figure S9-4. HMBC spectrum of compound 9 (CDCl3).

Figure S9-5. ROESY spectrum of compound 9 (CDCl3).

Figure S9-6. HRESIMS of compound 9.

Figure S10-1. 1H NMR spectrum of compound 1a (CDCl3, 500 MHz).

Figure S10-2. HRESIMS of compound 1a.

Figure S11-1. 1H NMR spectrum of compound 10 (CDCl3, 500 MHz).

Figure S11-2. HRESIMS of compound 10.

Figure S11-3. 1H NMR spectrum of compound 10a (CDCl3, 500 MHz).

Figure S11-4. HRESIMS of compound 10a.

Figure S12-1. 1H NMR spectrum of compound 11 (CDCl3, 500 MHz).

Figure S12-2. HRESIMS of compound 11.

Figure S12-3. 1H NMR spectrum of compound 11a (CDCl3, 500 MHz).

Figure S12-4. HRESIMS of compound 11a.

Figure S13-1. 1H NMR spectrum of compound 12 (CDCl3, 500 MHz).

Figure S13-2. HRESIMS of compound 12.

Figure S14-1. 1H NMR spectrum of compound 13 (CDCl3, 500 MHz).

Figure S14-2. HRESIMS of compound 13.

Figure S15-1. 1H NMR spectrum of compound 14 (CDCl3, 500 MHz).

Figure S15-2. HRESIMS of compound 14.

Figure S16. Structures of compound 1, 1a, 10, 10a, 11, 11a.

Table 1. Conformers of compound 8 and its calculated ECD data.

Table 2. Optimized Z-Matrixes of compound 8 in the Gas Phase (Å) at B3LYP/6-311G (d, p) level.

Figure S1-1. 1H NMR spectrum of compound 1 (CDCl3, 500 MHz).



Figure S1-2. 13C NMR spectrum of compound 1 (CDCl3, 125 MHz).



Figure S1-3. HSQC spectrum of compound 1 (CDCl3).



Figure S1-4. HMBC spectrum of compound 1 (CDCl3).



Figure S1-5. ROESY spectrum of compound 1 (CDCl3).




Figure S1-6. HRESIMS of compound 1.


Figure S2-1. 1H NMR spectrum of compound 2 (CDCl3, 500 MHz).



Figure S2-2. 13C NMR spectrum of compound 2 (CDCl3, 125 MHz).



Figure S2-3. HSQC spectrum of compound 2 (CDCl3).



Figure S2-4. HMBC spectrum of compound 2 (CDCl3).



Figure S2-5. ROESY spectrum of compound 2 (CDCl3).



Figure S2-7. HRESIMS of compound 2.


Figure S3-1. 1H NMR spectrum of compound 3 (CDCl3, 500 MHz).



Figure S3-2. 13C NMR spectrum of compound 3 (CDCl3, 125 MHz).



Figure S3-3. HSQC spectrum of compound 3 (CDCl3).



Figure S3-4. HMBC spectrum of compound 3 (CDCl3).


Figure S3-5. ROESY spectrum of compound 3 (CDCl3).



Figure S3-6. HRESIMS of compound 3.



Figure S4-1. 1H NMR spectrum of compound 4 (CDCl3).



Figure S4-2. 13C NMR spectrum of compound 4 (CDCl3, 125 MHz).




Figure S4-3. HSQC spectrum of compound 4 (CDCl3).



Figure S4-4. HMBC spectrum of compound 4 (CDCl3).




Figure S4-5. ROESY spectrum of compound 4 (CDCl3).



Figure S4-6. HRESIMS of compound 4.


Figure S5-1. 1H NMR spectrum of compound 5 (CDCl3, 500 MHz).



Figure S5-2. 13C NMR spectrum of compound 5 (CDCl3, 125 MHz).




Figure S5-3. HSQC spectrum of compound 5 (CDCl3).



Figure S5-4. HMBC spectrum of compound 5 (CDCl3).




Figure S5-5. ROESY spectrum of compound 5 (CDCl3).



Figure S5-6. HRESIMS of compound 5.





Figure S6-1. 1H NMR spectrum of compound 6 (CD3OD, 500 MHz).


Figure S6-2. 13C NMR spectrum of compound 6 (CD3OD, 125 MHz).



Figure S6-3. HSQC spectrum of compound 6 (CDCl3).



Figure S6-4. HMBC spectrum of compound 6 (CDCl3).


Figure S6-5. ROESY spectrum of compound 6 (CDCl3).



Figure S6-6. HRESIMS of compound 6.




Figure S7-1. 1H NMR spectrum of compound 7 (CDCl3).



Figure S7-2. 13C NMR spectrum of compound 7 (CDCl3, 125 MHz).




Figure S7-3. HSQC spectrum of compound 7 (CDCl3).



Figure S7-4. HMBC spectrum of compound 7 (CDCl3).




Figure S7-5. ROESY spectrum of compound 7 (CDCl3).



Figure S7-6. HRESIMS of compound 7.



Figure S8-1. 1H NMR spectrum of compound 8 (CDCl3).



Figure S8-2. 13C NMR spectrum of compound 8 (CDCl3, 125 MHz).


Figure S8-3. HSQC spectrum of compound 8 (CDCl3).



Figure S8-4. HMBC spectrum of compound 8 (CDCl3).


Figure S8-5. ROESY spectrum of compound 8 (CDCl3).




Figure S8-6. HRESIMS of compound 8.




Figure S9-1. 1H NMR spectrum of compound 9 (CDCl3).



Figure S9-2. 13C NMR spectrum of compound 9 (CDCl3).



Figure S9-3. HSQC spectrum of compound 9 (CDCl3).



Figure S9-4. HMBC spectrum of compound 9 (CDCl3).




Figure S8-5. ROESY spectrum of compound 8 (CDCl3).



Figure S9-6. HRESIMS of compound 9.




Figure S10-1. 1H NMR spectrum of compound 1a (CDCl3).


Figure S10-2. HRESIMS of compound 1a.



Figure S11-1. 1H NMR spectrum of compound 10 (CDCl3).


Figure S11-2. HRESIMS of compound 10.



Figure S11-3. 1H NMR spectrum of compound 10a (CDCl3).


Figure S11-4. HRESIMS of compound 10a.


Figure S12-1. 1H NMR spectrum of compound 11 (CDCl3).


Figure S12-2. HRESIMS of compound 11

.
Figure S12-3. 1H NMR spectrum of compound 11a (CDCl3).


Figure S12-4. HRESIMS of compound 11a.


Figure S13-1. 1H NMR spectrum of compound 12 (CDCl3).


Figure S13-2. HRESIMS of compound 12.


Figure S14-1. 1H NMR spectrum of compound 13 (CDCl3).


Figure S14-2. HRESIMS of compound 13.



Figure S15-1. 1H NMR spectrum of compound 14 (CDCl3).


Figure S15-2. HRESIMS of compound 14.


Figure S16. Structures of compound 1, 1a, 10, 10a, 11, 11a.



Table 1. Conformers of compound 8 and its calculated ECD data.

No

conformer

calculated ECD data

1





2





3





4





5




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