3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
2.4436 1.8480 0.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 -3.2911 -0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 2.2299 -1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 0.6338 0.9518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 -0.9719 2.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7448 3.4200 -1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 1.8860 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4973 -0.1724 -0.7644 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9069 -0.0386 0.0136 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5509 -1.4038 0.4373 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4037 -1.2113 0.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9253 -1.3027 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 -2.3958 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7201 -2.5790 0.2740 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4031 -2.0239 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 0.9080 -0.6652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2609 1.2094 -0.7106 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6159 -1.0977 -0.7488 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1797 0.2429 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5440 0.1261 -0.3827 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6722 -1.1174 1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 1.1366 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 -0.5464 -2.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 -0.9795 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7099 -2.1741 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 -1.9567 -1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1512 -0.8361 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 3.0635 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6706 1.5072 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 3.9340 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6540 1.9527 2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 0.4510 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 -0.7781 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 -2.0551 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0630 -3.3680 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 -3.2182 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8934 -2.0905 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 -3.0429 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 1.4832 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 1.5659 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 -1.5443 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0397 0.9240 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 0.0575 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5471 0.0593 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1623 2.1385 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 0.9221 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 -0.3168 -2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 -1.5983 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5652 0.0198 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7917 -2.0635 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4837 -1.8883 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4857 -3.2401 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2499 -2.0763 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7372 -2.9572 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 -1.3710 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 -4.1320 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 3.0639 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0529 -0.7637 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2563 -0.7860 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 4.0773 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5643 4.9113 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 3.4797 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7873 1.0904 3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 2.6526 2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7120 2.4621 2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 28 1 0 0 0 0
2 14 1 0 0 0 0
2 56 1 0 0 0 0
3 17 1 0 0 0 0
3 57 1 0 0 0 0
4 20 1 0 0 0 0
4 29 1 0 0 0 0
5 21 2 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 20 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
4.2 InChl
InChI=1S/C24H34O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14-20,27-28H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,23-,24+/m1/s1
4.3 InChlKey
ZMYDEPIDSFWDLQ-AZPRSEESSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@H](C3)O)(C)C)OC(=O)C)O)C)C(=O)C2=C
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 |
| 内折香茶菜 |
Inflexed Rabdosia |
Isodon inflexa [Syn. Rabdosia inflexa ] |
7. 相关靶点
8. 相关疾病
