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
6.9686 -0.0705 -1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5318 -1.0037 0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8597 0.4329 0.4437 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0020 -0.7945 -0.2285 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9014 0.0496 0.7103 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6019 0.2009 1.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7536 1.2765 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2351 0.0441 -0.1018 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2280 1.4103 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 -1.9864 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7285 -1.7530 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4031 -0.8056 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 -0.7313 0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2913 -1.3826 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3436 0.6878 -0.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3821 1.4970 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 -1.8989 1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7381 1.2571 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5404 1.8562 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 -1.6635 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2383 -0.5854 2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 0.9709 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3599 1.1088 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6959 -1.7842 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 -0.1769 -1.1847 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2999 -1.0176 1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 -1.5700 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5286 0.9659 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2186 2.3453 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3676 0.6708 -2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7618 2.4500 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9210 -0.2463 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -0.2729 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 2.2948 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7120 0.8566 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1003 0.1585 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 2.0215 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 1.9759 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -2.7810 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 -2.4322 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 -1.3666 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -2.8126 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9717 -1.9968 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6455 -1.4985 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 0.6891 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 1.4012 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7252 2.3677 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4713 -2.3612 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1632 -2.7318 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 -1.3477 2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 0.8180 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3839 2.2740 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 1.3696 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 2.4603 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 2.5401 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 -2.3667 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5158 -1.6406 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0859 -0.0619 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -0.5023 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4046 1.2536 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3252 -1.7476 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 -2.7983 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 -0.0950 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2691 -1.5044 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 -1.7165 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 -0.1209 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7004 -1.7783 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 -2.3166 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6500 -0.0185 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 1.5914 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5430 1.3841 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 3.1763 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7410 2.4441 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2970 2.4742 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2634 0.2155 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9264 -0.0037 -2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7064 1.5392 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7843 2.4000 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7563 3.2266 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 2.8108 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3093 -0.7717 -1.7869 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
(3R,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-/m1/s1
4.3 InChlKey
VWYANPOOORUCFJ-RLUCXGOASA-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
7. 相关靶点
8. 相关疾病
