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
7.2492 -0.4184 -0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4512 -0.8661 0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8429 0.5615 -0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9485 -0.8853 -0.2712 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8429 0.2358 0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6487 0.6155 0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7312 1.6933 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1539 -0.1000 -0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2256 1.6033 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 -2.1477 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 -1.9286 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 -0.6528 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 -0.6229 0.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2390 -1.6445 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6052 0.7140 -0.2363 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3864 1.8984 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 -1.2169 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8254 0.8138 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 1.9383 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -1.7557 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1014 0.1694 1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 0.8509 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4327 0.5859 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7667 -1.8136 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 -0.4302 -0.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0348 -0.7760 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2787 -1.7202 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6069 0.9341 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7257 2.1305 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2861 2.1062 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6253 0.1279 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 -0.7341 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 0.6548 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 2.6757 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6362 1.6956 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0034 0.1566 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 2.4189 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3311 1.8150 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7214 -2.6035 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 -2.9107 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9113 -1.9137 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 -2.9308 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6465 -2.0597 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8806 -1.9796 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4061 0.7083 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8793 2.7795 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3788 2.0064 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2868 -1.6227 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3870 -0.3509 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9853 -1.9829 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6157 1.8657 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0633 0.2207 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7780 0.6007 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 2.8661 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 2.0128 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 -2.6501 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2236 0.4244 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 0.8940 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 -0.8165 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6682 0.3105 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5525 -1.8739 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 -2.7638 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6420 -0.4364 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 -1.1460 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 0.1459 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 -1.5249 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5845 -1.8568 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7389 -2.5700 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 0.0032 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6596 1.2397 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 1.6933 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8212 2.1325 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3754 2.2050 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4185 3.0378 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8072 2.4351 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2718 2.5856 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7421 2.5020 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4683 0.3416 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5402 0.6436 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8115 -0.9450 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6000 -1.2157 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 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 11 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 18 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 8 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 20 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 20 2 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
13 26 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
4.2 InChl
InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1
4.3 InChlKey
VWYANPOOORUCFJ-MBVQSDBHSA-N
4.4 Canonical SMILES
CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)O)C)C)C)C
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)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 |
| 白茅根 |
Lalang Grass Rhizome |
Rhizoma Imperatae |
| 臭山羊 |
Japanese Orixa |
Orixa japonica |
| 峨参 |
Woodland Beakchervil |
Anthriscus sylvestris |
| 钩毛茜草 |
Hookedhair Madder |
Rubia oncotricha |
| 荩草 |
Acuteangle Hedyotis |
Hedyotis acutangula |
| 薏苡仁 |
seed of Jobstears |
semen coicis |
| 印度白茅 |
Cogon Satintail |
Imperata cylindrica |
| 中国绣球 |
Chinese Hydrangea |
Hydrangea chinensis |
7. 相关靶点
8. 相关疾病
