3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
3.7369 -3.2227 -0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9711 1.3254 -0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6508 -0.8827 0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3405 0.5355 0.3376 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9151 0.5768 0.5996 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8532 -0.7121 -0.3333 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5832 -0.4152 -0.4228 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5095 -1.8525 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 0.4179 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 0.4669 0.3587 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0076 -1.8365 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8556 -0.9221 0.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1516 -0.3388 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 -2.0506 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5216 1.5172 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4288 2.0134 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1369 -1.9315 -0.5355 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5545 -1.4952 1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9629 1.3883 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5557 1.1457 -0.8011 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2854 0.2699 2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 -0.3309 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9483 2.1301 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 1.3368 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 -0.8021 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1943 1.6956 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9339 0.5792 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -1.4312 1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6113 -1.1650 -1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9051 -0.9298 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 1.9062 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3111 3.0139 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2538 0.9290 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2303 -0.0823 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1396 -2.8802 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4235 -1.6044 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4371 0.9861 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4813 -2.5331 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1946 -2.2417 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2063 -2.7982 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 -2.5014 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 1.3998 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7917 2.5460 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0105 2.3496 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0726 2.7222 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2623 -1.6386 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5040 -1.4948 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 -2.5494 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 -0.9719 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 2.1658 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2269 1.4441 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2032 0.7703 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4465 -0.7923 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 0.6160 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7920 -0.1458 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 -1.1352 -2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 0.5775 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4160 2.0157 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2096 3.1517 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 0.7961 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 2.2546 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4244 -0.9951 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9599 -1.5656 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8875 0.7696 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0007 0.5779 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8461 -1.4806 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3004 -2.4288 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4376 -0.7649 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6811 -1.0392 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 -0.8609 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 -2.2385 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5384 -1.9294 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 -0.3062 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9758 -1.0319 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6371 -3.1731 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8404 0.9883 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 2.6858 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9053 2.2111 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8242 2.9401 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3608 3.2795 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 3.8433 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3511 0.9109 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 75 1 0 0 0 0
2 20 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 19 2 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
12 28 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
4.2 InChl
InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27-,28-,29+,30+/m0/s1
4.3 InChlKey
VLRYIIPJIVGFIV-QQSFYHFXSA-N
4.4 Canonical SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)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 |
| 菊花 |
Chrysanthemum Flower |
Flos Chrysanthemi |
7. 相关靶点
8. 相关疾病
