3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
1.2203 -0.4079 -1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9656 0.9652 -0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -0.2168 2.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 -2.6769 -0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7160 -2.0402 -0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3881 0.2602 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 3.3605 0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1524 1.3384 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2848 0.9542 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0721 -0.0522 -0.2973 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9482 0.5882 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 -1.0190 1.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5161 -1.3059 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 -0.2384 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 -0.3459 -0.2774 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2700 1.3610 -1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 2.1882 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3946 -1.3754 -0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3579 -2.3533 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 -1.2721 -0.1414 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2434 0.1758 -0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1492 1.1016 0.4409 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1046 -0.4789 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5719 2.5662 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3784 -0.7201 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3684 0.1452 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6524 -0.5016 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3501 0.6807 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4986 1.4762 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 -0.1026 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 -2.0561 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 -1.7520 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1847 -0.5899 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6491 0.4937 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1095 1.9406 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7724 2.0124 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 2.4557 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3467 2.0337 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7808 3.0587 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 -1.2558 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 -2.8797 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1979 -2.1941 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6825 -3.0165 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7189 -1.7009 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5492 0.4836 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9060 0.8578 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8161 -0.6893 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7659 2.8786 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 2.7569 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 -2.8014 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7581 -1.6933 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 1.1108 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7239 -1.6631 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 4.2880 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4748 -0.1377 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8337 -0.2499 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5985 -1.5906 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 47 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 20 1 0 0 0 0
5 51 1 0 0 0 0
6 21 1 0 0 0 0
6 52 1 0 0 0 0
7 24 1 0 0 0 0
7 54 1 0 0 0 0
8 26 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 23 2 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17+,19+/m0/s1
4.3 InChlKey
OSUSRWMGHUUXBY-YARXSPMZSA-N
4.4 Canonical SMILES
CC(=O)C=C=C1C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C
4.5 lsomeric SMILES
CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O
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 |
| 多裂委陵菜 |
Many-cleft Cinquefoil |
Potentilla multifida |
| 华南吴茱萸 |
South China Evodia |
Evodia austrosinensis |
| 省沽油 |
Bumalda Bladdernut |
Staphylea bumalda |
7. 相关靶点
8. 相关疾病
