3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-5.4210 -0.5974 1.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 0.2446 -0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1711 -2.0580 0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 1.0493 -0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9505 -0.3258 0.1493 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0958 1.1132 0.3989 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0272 -0.0139 -0.0987 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4183 -0.4536 -0.4052 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2330 0.7582 0.1509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0228 -1.5169 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 -1.3540 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 2.2209 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 0.3788 0.6548 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9326 2.3739 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 2.1061 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 -1.7540 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3633 1.9182 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7270 0.6931 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2591 -0.0057 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 -0.4935 -1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -1.8423 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3658 -0.6126 0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5686 -0.2643 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9744 -1.5641 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2120 1.1324 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 -0.3428 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9627 0.9973 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 0.7113 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0138 -1.6623 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4282 -2.4435 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 -1.4295 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 -2.1924 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7605 3.1696 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1817 2.2679 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 0.1277 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 3.1864 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8792 2.7410 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 2.9243 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 2.2454 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 -1.8207 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 -2.6387 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0598 2.2941 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 2.3451 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 1.5366 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8679 0.8069 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7495 0.9094 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 -0.8483 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3301 -0.0996 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 0.3578 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9343 -1.4021 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4291 -0.4900 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7306 -1.9777 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9904 -2.7403 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3987 -0.6646 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1954 -2.3129 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1272 -1.4026 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8551 -1.4193 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8782 -1.4257 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 57 1 0 0 0 0
2 23 2 0 0 0 0
3 24 1 0 0 0 0
3 58 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 11 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 16 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
4.2 InChl
InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
4.3 InChlKey
CYKYBWRSLLXBOW-GDYGHMJCSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O
4.5 lsomeric SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)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
