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
-3.6365 -3.3572 0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1499 1.5895 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 -0.7930 -0.3217 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8285 -0.8092 0.3622 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3624 0.5755 0.0264 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6638 0.4363 -0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9196 0.7102 -0.2874 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1569 0.4300 0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6498 -0.5475 0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5414 -1.9551 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 1.7613 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 -0.9014 -0.0579 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6037 -2.1104 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9032 1.7481 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 -1.8620 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0663 -2.1236 0.4609 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2299 -0.5211 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4605 1.9863 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5249 -0.9981 -1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7224 -0.7810 1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 1.7137 -0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1925 0.9069 -1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -0.9601 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7864 0.9216 0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7901 1.8069 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 -1.0142 -1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0242 0.3829 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4616 1.4300 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7888 -1.1389 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7694 -1.4021 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8573 2.8212 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2136 2.0547 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 0.6411 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7418 0.3695 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1241 0.4276 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 -0.5231 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 -2.9205 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 -1.9862 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4363 1.7664 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9762 2.7143 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 -2.9837 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 -2.2963 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 1.9531 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 2.5868 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -2.7206 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 -1.9781 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -2.1561 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 2.3377 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5571 2.8190 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 -0.9736 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 -1.9832 -2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1062 -0.2515 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 -0.7298 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 -1.6911 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 0.0707 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 2.0998 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 -0.0280 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4593 1.5664 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1600 1.3760 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2493 -1.4028 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9437 -1.6453 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7047 0.8787 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 2.8011 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5959 1.3871 2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0855 -1.1099 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 -1.8880 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5427 -0.1475 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9260 0.7311 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0993 0.2371 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4396 -0.6192 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8848 -1.1030 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5117 -2.1936 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 -1.4132 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4374 -1.0253 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4409 -2.4425 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8283 3.1387 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4181 3.7140 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 2.4935 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 -3.4678 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9580 1.1704 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7877 2.8036 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2691 1.8316 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 79 1 0 0 0 0
2 24 1 0 0 0 0
2 80 1 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 19 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
17 24 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 25 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
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 28 1 0 0 0 0
21 31 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 32 2 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 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 81 1 0 0 0 0
32 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol
4.2 InChl
InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
4.3 InChlKey
IOPDFSGGBHSXSV-IMLFCHQCSA-N
4.4 Canonical SMILES
CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CCC1=C)C)O)C)C)(C)C)O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CCC1=C)C)O)C)C)(C)C)O)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 |
| 大皂荚 |
Gleditsiae Fructus |
- |
| 党参 |
root Pilose Asiabell |
Radix Codonopsis pilosulae |
| 鹅不食草 |
Small Centipeda Herb |
Herba Centipedae |
| 莪术 |
Zedoray Rhizome |
Rhizoma Curcumae |
| 防己 |
Root of Fourstamen Stephania |
Radix Stephaniae Tetrandrae |
| 枸骨叶 |
Folium Ilicis Cornutae |
- |
| 关黄柏 |
Phellodendri Amurensis Cortex |
- |
| 鬼针草 |
all-grass of Spanishneedles |
Herba Bidentis |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
| 虎耳草 |
stem or leaf of Fung Waxplant |
Herba Saxifragae |
7. 相关靶点
8. 相关疾病
