3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-3.5711 0.0113 -1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9538 -0.0901 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5547 -0.2376 -0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1690 -0.2467 0.2789 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3394 0.9721 -0.1822 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1171 0.9361 0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8017 -0.3660 -0.2118 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5650 0.1580 -0.2802 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5244 -1.4960 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 -0.4675 0.2914 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2040 2.1677 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0474 -1.6371 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 1.6710 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 2.1673 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 -0.4058 1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0191 0.8779 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7536 -0.6333 0.2566 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0289 -1.5434 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 2.0316 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 -0.8707 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 0.8696 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5462 -1.5679 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 -0.1951 -0.6502 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6590 -2.1055 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3004 0.9710 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1403 0.9599 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 -0.2752 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 -1.4530 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 -2.4159 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 3.0368 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 2.4711 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0064 -1.9081 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3744 -2.4869 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2022 1.8578 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1552 2.2292 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5711 3.0459 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 2.3731 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2311 -0.4675 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7371 0.4273 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 -1.3238 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8370 -0.5324 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 -1.3688 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 -2.5431 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 2.9503 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 -0.8490 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 -0.1993 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 -1.8908 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9565 1.8458 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 0.7053 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 -1.9144 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9898 -2.3025 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 0.3211 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0263 0.0734 -1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 -2.6447 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6375 -2.5850 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 -2.2699 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -0.5786 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6789 -0.4914 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 52 1 0 0 0 0
2 17 1 0 0 0 0
2 57 1 0 0 0 0
3 23 1 0 0 0 0
3 58 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,13,15-18,22-24H,5-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20-,21-/m0/s1
4.3 InChlKey
XGUQCUDPXSTKLI-PUOFRWEFSA-N
4.4 Canonical SMILES
CC(C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O
4.5 lsomeric SMILES
C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)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 |
| 香加皮 |
Cortex Periplocae Radicis |
- |
7. 相关靶点
8. 相关疾病
