3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
1.0338 2.7784 -0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3368 -1.1280 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5993 3.9831 0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3240 -2.0639 0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9866 -0.2610 -1.5864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 2.5474 -0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9150 -3.5404 0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2936 -2.3505 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 0.4350 0.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3124 0.8190 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 1.7759 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 2.1237 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 -0.0395 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 2.7814 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 0.5568 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 -0.3416 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 -1.4196 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 2.0291 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 -0.2261 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 -2.1957 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1647 -1.6008 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0247 -1.9268 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0955 -2.7361 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 -0.1296 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 1.9708 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3394 1.8556 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 0.2294 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 -1.2748 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3123 -2.6001 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -3.0114 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 -3.9084 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6424 -3.3602 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6522 -3.3799 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8053 -2.0765 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0297 -1.7707 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
5 16 2 0 0 0 0
6 18 2 0 0 0 0
7 20 1 0 0 0 0
7 31 1 0 0 0 0
8 21 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 21 2 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
4.2 InChl
InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3
4.3 InChlKey
JSEPSLOCPQODTM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
4.5 lsomeric SMILES
-
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 |
| 蓖麻根 |
Castorbean Root |
Ricinus communis |
| 老鹳草 |
All - grass of Common Heron's bill |
Herba ErodiiHerba Geranii |
7. 相关靶点
8. 相关疾病
