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
7.0407 -0.1999 0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 -0.8613 -0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7978 0.3833 0.6236 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8812 -0.9140 0.0065 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6890 0.3475 -0.4240 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7539 0.4783 0.3609 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5969 -0.8159 0.6795 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5579 1.6820 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 -2.1504 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 -0.1065 0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1060 1.5981 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 -2.0790 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 -2.1183 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 -1.5852 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 -0.6444 -0.1197 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0168 -0.7735 -1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0861 0.2671 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4597 1.7125 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 0.6267 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2970 0.7130 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 -0.9825 2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 0.7537 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9070 1.7740 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9914 -1.7494 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0066 0.9579 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2621 -1.6294 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5749 0.1149 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1400 2.1695 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8748 -0.2793 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7559 2.2009 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8832 1.1095 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9957 -1.0104 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 0.6302 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 1.9490 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 2.5306 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -3.0158 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9403 -2.3646 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0401 -0.1092 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4138 1.6401 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4857 2.5173 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 -2.9952 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 -2.3075 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 -2.9877 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1547 -2.3225 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 -1.6930 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7001 -2.1873 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 -0.7563 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6403 -1.4524 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1239 0.2302 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 -1.0417 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 1.0032 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 0.4469 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8752 -0.7185 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 1.7492 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 2.6230 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5547 1.3684 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 1.0668 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0136 -0.2687 -2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4314 0.6939 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 -0.1944 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0350 -0.9996 2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -1.9346 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 2.7615 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5577 -2.7403 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2704 -1.6936 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0760 -1.7410 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9714 -2.4096 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5247 0.0667 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4463 0.7228 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7628 -0.8948 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7729 2.2556 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1079 2.6840 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4908 2.7301 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7758 2.2545 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2617 3.1352 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8392 2.1767 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 2.0190 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8722 1.1687 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 0.2659 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 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 16 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 11 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 13 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 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 14 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 45 1 0 0 0 0
14 46 1 0 0 0 0
15 22 1 0 0 0 0
15 24 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 23 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 27 1 0 0 0 0
20 28 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 63 1 0 0 0 0
24 26 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 29 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
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,5aR,5bS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
4.2 InChl
InChI=1S/C30H48O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-24H,9,11-18H2,1-8H3/t20-,22-,23-,24+,27-,28+,29+,30-/m1/s1
4.3 InChlKey
BCQNFYWIPQQTGS-UBYXKGFDSA-N
4.4 Canonical SMILES
CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCC(=O)C5(C)C)C)C)C)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CCC(=O)C5(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
