3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-6.1771 -0.2802 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 -0.3894 0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3137 0.9167 -0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7505 0.8889 0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5588 -0.3240 -0.2013 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9176 -0.4176 -0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6001 0.8746 0.3269 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3948 -1.6625 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 -1.5984 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 2.1690 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9238 -0.0087 0.4635 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6677 2.0756 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 2.1548 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 -1.6417 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 1.5152 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 0.9159 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 -0.3859 -1.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 -0.5101 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 -1.6153 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8057 -0.3116 0.6384 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0981 -0.8048 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8558 -1.5605 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4289 -0.3638 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3447 0.9569 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6749 0.8184 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4900 0.8577 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 -1.8461 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 -2.5391 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 -1.6341 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3964 -2.4918 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0332 3.0694 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 2.2504 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 -0.1610 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4663 2.9163 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 2.4377 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 3.0311 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0004 2.2616 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4644 -1.6805 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2679 -2.5771 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7162 1.7488 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5572 1.9772 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5484 1.8166 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3205 1.0024 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 0.4714 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 -1.2896 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 -0.4171 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4633 0.2829 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 -1.4656 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0495 -0.4432 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 -1.7829 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6320 -2.4582 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7655 -0.2614 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3746 -0.7456 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6068 -1.0619 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7054 -2.1037 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6461 -1.6533 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 53 1 0 0 0 0
22 55 1 0 0 0 0
22 56 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)-17-ethenyl-10,13-dimethyl-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/C21H34O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,14-19,22H,1,5-13H2,2-3H3/t14-,15-,16-,17-,18-,19-,20+,21-/m0/s1
4.3 InChlKey
JKTCVURCUCFDGC-DDYSHWNRSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C=C)C)O
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
