3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 1 0 0 0 0 0999 V2000
3.4851 1.1733 -0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5718 -0.4253 0.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 -1.7327 -0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 3.1018 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 -1.8028 0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 -3.1843 -0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 -1.1558 -0.6139 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9416 -0.1932 -0.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6352 -0.1936 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 -2.1398 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 1.1003 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 -1.3283 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 -0.4037 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 0.6845 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0208 0.3951 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 2.2036 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0775 1.9893 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 1.4207 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 -0.8723 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3829 0.6035 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -0.8162 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5574 -2.0338 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 3.6096 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6844 -1.6252 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6912 -0.3815 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 -2.5878 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 -2.9501 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 -0.7383 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3867 -1.9492 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 3.2084 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 2.0026 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1517 2.0929 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 0.8164 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 0.7689 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0422 4.1587 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1346 2.8174 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 4.3086 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 2 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
4.2 InChl
InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1
4.3 InChlKey
WWSYXEZEXMQWHT-WNWIJWBNSA-N
4.4 Canonical SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1
4.5 lsomeric SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 无花果 |
Fig |
Ficus carica |
7. 相关靶点
8. 相关疾病
