3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-4.7624 1.4632 -0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9167 -1.5054 0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1141 -0.0268 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 0.7963 -0.2178 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7772 -0.5466 0.2417 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3022 -0.6754 -0.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4975 0.4628 0.5645 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8348 0.5800 0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6362 1.9261 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7756 -1.5868 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1408 -0.8805 -0.1443 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1166 1.8552 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2937 -2.0249 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3381 1.0422 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 0.3401 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 -2.1440 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 -0.9067 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 1.4361 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 -1.0123 -0.2806 C 1 0 0 0 0 0 0 0 0 0 0 0
4.2330 1.3151 0.2449 C 1 0 0 0 0 0 0 0 0 0 0 0
4.7753 0.0923 -0.1282 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.8269 -0.5949 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 -0.5812 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 0.3152 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 0.7022 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 1.8633 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0143 2.9052 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7238 -2.5148 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 -1.8297 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7064 -0.9422 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 2.1407 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 2.6204 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 -2.8568 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -2.1223 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8863 0.2807 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3192 1.0580 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 2.0107 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 -2.3480 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2007 -3.0042 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4964 2.3689 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0620 -2.4280 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4814 2.4068 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3661 -1.9720 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 2.1825 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 -0.9451 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 11 1 0 0 0 0
2 41 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 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 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
M ISO 3 19 13 20 13 21 13
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
4.2 InChl
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i3+1,8+1,11+1
4.3 InChlKey
PROQIPRRNZUXQM-FDFADMNFSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=[13CH][13C](=[13CH]4)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
