3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
0.1479 -2.0862 -0.9939 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4825 -0.9288 1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4156 -1.5320 2.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6234 -1.7442 -0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 1.7393 0.1843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5009 1.5012 -0.4208 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0085 0.8375 -0.4546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9223 0.0060 -0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3218 -0.2252 -1.0702 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3797 0.7251 -0.4075 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6379 0.0902 0.7608 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0037 1.5282 1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5602 2.4027 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4386 -0.1491 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 1.0492 1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 2.1971 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 -0.8570 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -1.6864 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 0.2905 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 1.7395 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2430 0.0599 -2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0914 -0.3426 0.6206 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1725 -2.0980 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2090 -1.1623 1.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2555 -1.3548 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1514 2.7945 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 1.8206 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9900 -0.2973 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3049 0.6710 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0377 -0.8033 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 0.7681 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7986 2.4506 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2706 3.4543 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 2.2191 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -0.9119 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 0.3799 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 1.8912 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5341 0.5606 2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6706 2.8125 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 2.5755 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 -2.4063 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 -1.7907 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 0.9352 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9130 0.4331 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 2.4231 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5240 2.3578 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 1.1750 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 1.0747 -2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 -0.0654 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 -0.6322 -3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7634 0.5079 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5598 -3.1244 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 -2.1236 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1637 -1.2802 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6588 -2.2557 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 -0.9417 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -1.7218 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0804 -0.9267 2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7045 -2.4010 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 22 1 0 0 0 0
2 57 1 0 0 0 0
3 24 1 0 0 0 0
3 58 1 0 0 0 0
4 25 1 0 0 0 0
4 59 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R,8S,9S,10S,13S,14R,17S)-17-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
4.2 InChl
InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,18-19,22-23,25H,3-11H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20+,21+/m1/s1
4.3 InChlKey
NGYONPIMXAHRCT-CZCBJOEKSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@@H]3CC[C@@H]4[C@H](CO)O)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
