3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-8.5664 -0.3201 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 0.6645 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5587 -0.6793 -0.1638 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5117 0.4171 -0.3968 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9986 -0.7931 0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9440 0.9957 -0.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8427 0.3638 -0.2787 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0824 0.3749 0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6096 1.3881 0.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3538 0.2906 0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6943 1.7868 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1867 1.7965 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 -1.7199 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8254 -1.0459 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 1.7500 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8858 -1.1239 -0.2435 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6047 -2.1656 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1926 0.9314 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0809 -2.2562 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9028 -0.6833 -0.5228 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1974 1.3465 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9416 0.1649 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 2.8047 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3893 -1.2898 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5037 0.5601 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7061 1.1888 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1921 -0.2212 -0.7304 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3370 -0.8970 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1455 -2.0254 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1244 0.3937 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1314 -1.9972 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 -0.7497 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4269 0.4410 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9936 -0.6969 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8158 0.7018 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8267 0.2016 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 1.3648 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6276 1.6947 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 2.7822 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8405 2.0096 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1500 2.5959 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 -2.6572 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 -1.9560 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4655 -1.1374 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2914 -1.5546 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 2.0594 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 2.5080 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7489 -1.2296 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0556 -2.9546 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -2.3720 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 0.2001 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 0.9018 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 1.9218 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4696 -3.2263 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1893 -2.2385 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0352 -0.3935 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 1.2728 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 2.3617 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 -0.7371 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4519 1.0083 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9159 0.0844 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 2.8766 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1148 3.4682 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5450 3.2457 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 -2.2788 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6202 -1.2662 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8849 -0.1024 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 1.5887 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 0.4293 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9859 1.4592 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2359 1.9089 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1177 -0.4010 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2482 -1.2269 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6956 -2.7998 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9287 -2.4019 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2125 -1.9153 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2102 0.8122 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1409 0.2317 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6730 1.1508 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1414 -1.8407 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1713 -2.0132 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7229 -2.9908 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0514 0.3546 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 83 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 18 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 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 19 1 0 0 0 0
16 24 1 0 0 0 0
16 48 1 0 0 0 0
17 19 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 28 1 0 0 0 0
20 29 1 0 0 0 0
20 56 1 0 0 0 0
21 26 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 27 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H52O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h18-27,31H,8-17H2,1-7H3/t19-,20+,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1
4.3 InChlKey
HSYBQACFKPFBJN-SRYZQDHPSA-N
4.4 Canonical SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
4.5 lsomeric SMILES
-
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
