3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
3.2104 -3.0101 0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 -0.7443 0.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4634 0.6034 -0.5469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6075 -0.7166 -0.2273 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4077 0.4936 0.3358 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7989 -0.6818 -0.1422 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3581 -0.5847 -0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0546 0.6524 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -1.9568 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 1.8464 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7976 1.7776 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8270 0.1322 -0.2045 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0906 -1.8225 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 0.5994 0.4262 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5426 -1.8534 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9822 -1.3679 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 -0.9249 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 0.7327 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 0.6890 -2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 -1.9278 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 1.9276 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 1.8090 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4600 0.6286 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9930 0.9698 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 -0.3602 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1868 -0.6298 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3619 -1.7941 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0822 1.7504 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8953 1.2359 1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3124 0.2151 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 2.3117 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7078 -0.7007 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 -0.9498 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 -2.8740 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 -2.1369 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 1.9931 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9227 2.7640 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0176 1.8635 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 2.6636 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8094 0.1993 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 -1.7020 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5529 -2.7866 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6180 0.3518 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3836 -1.5364 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5630 -1.9049 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 0.0137 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 -1.3747 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -1.6140 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 0.6279 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 1.6456 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -0.0891 -2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 -2.5007 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1799 -2.5665 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 2.6364 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6116 2.3852 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 2.7599 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 -0.2627 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4864 0.8369 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 1.4820 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9147 1.1752 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6741 -0.2638 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 -1.2054 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1102 0.5356 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3764 -0.7804 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1752 -0.6481 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9271 -2.7275 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 -1.6728 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7845 2.7770 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7741 1.5415 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1786 1.7286 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9816 1.3551 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5799 0.5364 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4408 2.2079 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4547 -0.1257 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3866 -0.6484 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1591 0.8659 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 2.1827 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9795 2.8423 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2379 2.9754 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 22 2 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 26 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 27 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,5aS,7aS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,7,7a,9,10,11,11b,12,13,13b-dodecahydro-2H-cyclopenta[a]chrysen-1-one
4.2 InChl
InChI=1S/C30H48O/c1-19(2)22-18-23(31)25-28(22,6)16-17-29(7)21-10-11-24-26(3,4)13-9-14-27(24,5)20(21)12-15-30(25,29)8/h10,19-20,22,24-25H,9,11-18H2,1-8H3/t20-,22+,24-,25+,27+,28+,29+,30-/m0/s1
4.3 InChlKey
YGXDNAKJACTKPU-VGZKZLLDSA-N
4.4 Canonical SMILES
CC(C)C1CC(=O)C2C1(CCC3(C2(CCC4C3=CCC5C4(CCCC5(C)C)C)C)C)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC(=O)[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCCC5(C)C)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
