3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
6.2477 2.2991 -0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6539 -1.2548 -0.3545 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0836 -0.7718 0.9129 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6009 -0.9750 0.8347 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1515 -0.1701 -0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7171 -0.2901 -0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1105 -0.9619 0.0811 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1537 -0.4133 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3842 0.1355 0.8369 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3760 -0.5005 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 -1.4238 2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 -0.5509 2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1526 -1.4308 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 -0.6345 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 0.6026 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4576 -2.7594 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 -1.5778 -0.7677 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2989 1.6596 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 -1.7435 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1778 2.1026 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8392 2.4896 -0.0690 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6268 -1.2120 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 -1.1322 -2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9426 0.2871 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3317 0.5865 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6754 2.0888 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5937 2.7294 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7348 2.8215 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 0.3140 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 -2.0411 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 0.8847 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2270 0.1305 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4312 0.6396 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -0.7256 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4539 -0.1135 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6425 -1.4990 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 0.2003 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 -0.8638 2.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 -2.4467 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 -1.1959 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 0.4682 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 -2.4389 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7718 -0.7558 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 -0.2595 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1051 -1.6886 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8195 0.3688 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 0.3631 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9470 -3.0451 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5953 -3.0308 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 -3.4049 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -2.6729 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 1.9646 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8727 1.8925 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2289 -1.8439 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7487 -2.4797 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7961 -2.0348 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 2.6369 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 2.4061 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6711 3.5550 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 -1.6913 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 -1.6571 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 -0.0673 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 -1.3001 -2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 -1.7277 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 0.7753 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8506 0.7146 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6507 2.5647 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4063 0.1774 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0847 0.0634 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7021 2.1922 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1821 2.1607 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9985 3.7472 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5655 2.8030 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7262 2.3428 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0710 3.8551 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7066 2.8648 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 67 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 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 20 1 0 0 0 0
15 46 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 22 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
18 21 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
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 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 25 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 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 28 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
4.3 InChlKey
QYIXCDOBOSTCEI-NWKZBHTNSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[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
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
