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
3.6373 3.3874 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1424 -1.5793 -0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6688 0.8094 -0.2996 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8145 0.8285 0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3616 -0.5730 0.0203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6621 -0.4040 -0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9165 -0.7170 -0.3005 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6595 0.5223 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1579 -0.3811 0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5666 1.9531 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 -1.7415 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 2.1502 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -1.7253 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 0.9550 -0.0793 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0386 1.8525 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2382 0.4826 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 2.1586 0.4896 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4471 -2.0134 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 1.0437 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 0.7693 1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0118 -1.6519 -0.0035 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1822 -0.8859 -1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7814 -0.9692 0.4297 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7808 -1.8629 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2814 0.9916 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 1.0751 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8069 1.1177 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 1.3325 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5157 -1.4044 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 -0.2177 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8392 -2.7545 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3660 -2.5484 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 -0.6588 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 -0.3241 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4281 0.4790 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1331 -0.3691 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 2.9282 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 1.9650 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4147 -1.7244 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 -2.7039 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 3.0034 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 2.3825 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 -1.9388 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 -2.5553 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 2.6972 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 1.9877 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1022 2.1617 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -2.3728 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5337 -2.8321 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 1.0214 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 2.0359 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1021 0.3112 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2234 1.6637 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -0.0982 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 0.7265 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 -2.0270 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 0.0601 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4377 -1.5240 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1416 -1.3660 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7073 -0.9387 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2064 -2.8641 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5936 -1.4620 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2569 1.0768 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8192 1.8719 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9869 1.1928 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 1.9462 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4288 0.1997 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4345 0.6344 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9010 1.0445 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5617 2.1829 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4661 2.3769 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8836 1.3353 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 0.9360 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1546 -0.0911 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 -2.9202 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2163 -3.7163 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 -2.5061 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 3.5118 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4886 -2.4662 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4366 -3.3333 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3867 -2.2296 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9391 -2.9779 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 78 1 0 0 0 0
2 23 1 0 0 0 0
2 79 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 12 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 9 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 21 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 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 47 1 0 0 0 0
18 24 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 29 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 24 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 30 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 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 80 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,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-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/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
4.3 InChlKey
BNHIQKVOPNHQKO-IMLFCHQCSA-N
4.4 Canonical SMILES
CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC=C1C)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(CC=C1C)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 |
| 地枫皮 |
Difengpi Bark |
Cortex Illicii |
| 防己 |
Root of Fourstamen Stephania |
Radix Stephaniae Tetrandrae |
| 虎耳草 |
stem or leaf of Fung Waxplant |
Herba Saxifragae |
| 金盏菊花 |
Calendula Officilis |
- |
| 款冬花 |
flower bud of common coltsfoot |
flos farfarae |
7. 相关靶点
8. 相关疾病
