3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
5.3004 -2.3790 -1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 0.3248 0.7412 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5842 1.2395 -0.0481 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7505 -0.1241 -0.2528 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4667 1.0634 -0.9800 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6534 1.6117 0.8916 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3514 0.4141 1.6419 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8594 -0.9169 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 2.5421 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8882 -0.9969 0.3658 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8215 2.4565 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 -0.5590 2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8904 1.0507 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -0.3689 0.7034 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2005 -0.4201 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 1.0579 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0747 0.5680 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 2.5268 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 0.7682 -2.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7659 -2.4791 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1569 0.5132 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 1.0033 2.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 -1.2650 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8624 1.8175 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 -0.1597 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 -2.1745 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2082 -1.7069 -0.8926 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8996 -3.2738 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 -2.6749 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2159 0.1873 -2.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6656 0.3537 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2310 -0.7117 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 2.2493 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4887 -1.5439 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -1.5546 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 2.9566 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1949 3.3164 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 -0.8999 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3391 3.0031 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0247 3.0755 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 -0.1297 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7625 -1.4915 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6332 1.5371 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 1.5597 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 -1.0471 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0118 -0.5432 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5570 -0.8455 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7420 0.3586 2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 1.5509 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9494 1.8279 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 1.1584 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 -0.4398 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8521 0.4837 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1354 3.1936 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 3.1912 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0321 -0.2136 -2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2593 1.5058 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 0.8235 -3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 -2.8667 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9987 1.5846 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4779 1.6634 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 0.2149 3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8373 -1.8924 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0505 -0.6408 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 2.4354 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1806 -2.2853 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 -3.1882 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2980 -2.0535 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8783 -3.0167 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7495 -4.3472 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 -3.1055 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6969 -2.4047 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6357 -3.7470 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 -2.1986 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 1.2539 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9767 -0.3508 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2360 -0.0852 -2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7966 0.1549 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5006 -0.1185 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 1.4360 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1495 -3.3354 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 81 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 24 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 59 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 26 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 27 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
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
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-3a,5a,8,8,11b,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
4.2 InChl
InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23+,24-,25-,27-,28-,29-,30+/m0/s1
4.3 InChlKey
UVFOSIJDDUBTBX-NPUOQVLBSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C1C3(CCC4(C5CCC(C(C5=CCC4C3(CC2)C)(C)C)O)C)C)C
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC[C@]4([C@@H]5CC[C@@H](C(C5=CC[C@H]4[C@@]3(CC2)C)(C)C)O)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 |
| 山菊 |
Hance Pepper |
Piper hancei |
| 樟叶胡椒 |
Camphortreeleaf Pepper |
Piper polysyphorum |
7. 相关靶点
8. 相关疾病
