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
3.2921 -0.0136 -2.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0568 -0.4032 0.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5817 0.6714 -0.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0813 -0.6663 0.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5407 -0.7716 -0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3620 0.3987 0.3876 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0080 0.4056 0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8711 0.3569 -0.0831 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1821 1.7892 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 -1.7165 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6760 1.7796 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2899 -1.0576 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 -2.1198 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6045 0.9488 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4243 -1.0737 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 1.3690 -0.0676 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7036 1.2700 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 -2.1555 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0206 0.8597 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9241 -1.2382 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 1.1253 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6533 -0.3257 0.8790 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7694 2.8007 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 0.9529 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4923 0.6196 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8272 0.1894 0.3127 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1975 -1.2507 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8772 1.2268 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5593 -1.6986 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1356 -2.2729 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 -0.7401 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 -0.7366 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 0.2235 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 0.4215 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0869 1.6733 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1948 2.7833 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 -2.6521 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7715 -1.9520 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 2.1214 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 2.5307 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 -1.1242 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 -1.5812 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7431 -2.9093 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8515 -2.3724 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0148 1.9400 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3926 0.9256 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2095 0.2197 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 1.3633 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 1.0442 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4432 2.3229 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0901 -3.1425 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0605 0.8657 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6510 1.8788 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2288 -2.2761 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2569 -1.0254 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5483 1.5123 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7255 1.7483 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4636 -0.6498 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3784 2.8486 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 3.4275 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0670 3.2769 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 0.9242 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 -0.8079 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4051 0.6469 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3211 -1.3320 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7735 0.1988 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2551 -1.2748 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8231 1.0664 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0753 1.1874 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5461 2.2431 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7666 -2.7386 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5929 -1.6247 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3727 -1.0932 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9751 -2.2451 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4416 -3.2897 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1785 -2.0878 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 63 1 0 0 0 0
2 22 1 0 0 0 0
2 65 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 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 41 1 0 0 0 0
12 42 1 0 0 0 0
13 18 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
14 47 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 48 1 0 0 0 0
17 21 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
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 2 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 30 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H46O2/c1-18(2)19(3)6-7-20(4)24-10-11-25-23-9-8-21-16-22(30)12-15-28(21,17-29)26(23)13-14-27(24,25)5/h6-8,18-20,22-26,29-30H,9-17H2,1-5H3/b7-6+/t19-,20-,22+,23+,24-,25+,26+,27-,28-/m1/s1
4.3 InChlKey
COMISLYNEQPREW-WJOAANAFSA-N
4.4 Canonical SMILES
C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)CO)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
