3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-3.4644 -0.9971 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 -2.1480 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 2.9935 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1095 -1.7490 -0.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 1.2812 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6843 0.2564 -0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1684 -1.5602 -0.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3131 0.7824 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0529 -0.5263 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3448 -0.9919 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2337 1.8019 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -0.0138 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 1.3339 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1369 0.6536 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9905 -2.6611 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 -0.4447 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 2.2535 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 0.4731 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5309 1.8203 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 -2.5576 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9794 1.4569 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8394 2.2315 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5072 0.1475 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 -2.0125 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3712 0.7173 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3607 1.6171 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8060 -0.1039 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9301 -2.2348 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -3.3318 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 -3.2685 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 3.3095 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8445 0.1460 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3435 2.5341 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3916 -3.5988 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 -2.4776 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2170 -2.2657 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
4.2 InChl
InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1
4.3 InChlKey
IAJIIJBMBCZPSW-DTWKUNHWSA-N
4.4 Canonical SMILES
CC1CC2=C(C(O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
4.5 lsomeric SMILES
C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
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 |
| 小红蒜 |
American Eleutherine |
Eleutherine americana |
7. 相关靶点
8. 相关疾病
