3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
-6.2329 0.4755 -0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3576 2.6924 -1.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 0.0353 0.4693 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0986 -0.0848 0.7512 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2507 -1.3107 0.3387 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3906 0.3092 0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7070 -0.9683 -0.3988 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9226 0.0629 0.6141 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7008 -1.0140 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 1.0842 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 -2.2175 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 -1.0732 -0.1871 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6828 0.9096 1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 -1.0079 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 -2.3444 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7384 1.3325 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 1.3482 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8066 0.4561 -0.5134 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7997 -1.6221 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3735 -0.6455 2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3882 -2.0938 1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2643 1.3290 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3895 -1.8764 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0353 -0.6344 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 1.8277 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 1.3093 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9924 0.7613 -1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9506 -2.2570 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 -1.6813 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9453 -1.8232 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2659 3.1234 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1070 2.1825 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8084 1.7118 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1027 1.7037 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4984 0.4696 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4075 -0.4675 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 -0.3419 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 1.1204 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 2.0778 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 -3.2337 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 -1.8266 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 1.8877 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 0.2816 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 -2.9339 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2198 -2.9341 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 1.8398 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 1.9500 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 2.1841 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 1.1288 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5002 0.9027 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2292 -2.5654 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 -0.9531 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -0.2658 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -1.7334 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 -0.3669 2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6450 -1.4549 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 -2.6293 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 -2.8619 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6896 1.0156 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5806 2.3719 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 -2.8175 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3708 -1.3441 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7997 -0.6677 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 1.0752 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2507 1.3254 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 2.3315 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9350 0.9578 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2127 0.8083 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5857 -1.9360 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 -2.6672 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4707 -3.0737 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2148 -1.2244 -2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 -2.7531 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7962 -1.5852 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5062 -2.8215 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -1.3356 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0143 -1.9679 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0251 3.5210 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3638 2.9627 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0494 3.9020 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9742 2.9685 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5511 1.3164 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8362 2.5469 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9173 1.4576 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7897 0.9824 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5580 2.6969 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 33 1 0 0 0 0
2 33 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 37 1 0 0 0 0
9 23 2 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
12 28 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 22 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 25 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 27 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 34 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
4.2 InChl
InChI=1S/C32H52O2/c1-21(33)34-26-13-17-30(7)22(28(26,4)5)11-15-31(8)23-10-14-29(6)19-18-27(2,3)20-25(29)32(23,9)16-12-24(30)31/h10,22,24-26H,11-20H2,1-9H3/t22-,24+,25+,26-,29-,30-,31-,32+/m0/s1
4.3 InChlKey
YWJGYBXHXATAQY-BOTWUFHUSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)C)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C)C
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 |
| 党参 |
root Pilose Asiabell |
Radix Codonopsis pilosulae |
| 地锦草 |
all - grass of Humifuse Euphorbia |
Herba Euphorbiae humifusae |
| 菊苣 |
Chicory Herb |
Herba Cichorii |
| 漏芦 |
Uniflower Swisscentaury Root |
Radix Rhapontici |
| 禹州漏芦 |
Globethistle Root |
Radix Echinopsis |
7. 相关靶点
8. 相关疾病
