3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
1.4163 1.7157 -1.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 -1.7503 -2.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0290 0.6073 -0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4554 0.7061 0.4666 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0676 -0.7287 0.3283 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9238 0.7166 -0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9116 -0.2937 0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4902 -0.8266 1.0012 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4344 0.2682 0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1649 0.0294 -0.4400 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3938 1.7927 -0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0757 -1.8316 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 -1.6978 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 1.6920 0.4970 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7178 2.0199 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1653 1.5736 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 -2.2266 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 -0.0873 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -0.0689 1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3969 -0.6246 2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 -0.5385 0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5345 -2.5399 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -1.4832 -1.1614 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7403 2.7845 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6626 0.2713 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5863 -2.0259 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0912 2.7472 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0340 -0.2009 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3212 0.9371 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2002 -0.9038 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 0.4261 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3473 0.2543 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 -0.3302 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9912 2.7813 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0032 -1.8351 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 -2.8183 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 -2.4655 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 -1.9349 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7046 1.9054 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 2.7050 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 2.5483 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7901 2.0429 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 1.9218 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4984 -3.0223 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 -2.2796 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0520 -0.0184 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6279 0.6296 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8103 -0.8725 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 -0.0636 2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6992 0.8783 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8862 0.2967 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -0.5865 2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 -1.4532 3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 -0.4486 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0160 -3.5242 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 -2.6172 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4346 -1.5250 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8654 2.7112 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2829 3.7638 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5974 2.1119 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 0.2395 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6119 1.3312 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 -2.1921 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5542 -2.4469 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 -2.6294 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 2.7370 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6641 3.6411 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6916 1.8859 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4052 -1.0729 -2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 -1.2331 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1301 -0.1093 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8912 0.2935 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 60 1 0 0 0 0
2 23 1 0 0 0 0
2 69 1 0 0 0 0
3 28 1 0 0 0 0
3 72 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 24 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 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
27 68 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
4.2 InChl
InChI=1S/C25H44O3/c1-5-17-21-14-16(27)8-11-25(21,4)20-9-12-24(3)18(15(2)10-13-26)6-7-19(24)22(20)23(17)28/h15-23,26-28H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1
4.3 InChlKey
HYCMOIGNYNCMRH-APIYUPOTSA-N
4.4 Canonical SMILES
CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCO)C)C)O
4.5 lsomeric SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCO)C)C)O
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
