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
5.3192 0.9814 0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2282 -1.8320 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6384 0.5252 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 0.5380 0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1637 -0.6864 -0.4065 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6877 -0.7144 -0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0064 0.5589 -0.5818 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3219 0.2384 -0.3352 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2571 1.8018 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 -1.8572 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7398 1.8488 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 -1.2772 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 -1.9547 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 0.6286 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5051 0.5493 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 -1.9919 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 -0.6675 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2634 1.7325 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5690 -0.6643 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 1.7202 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2946 0.5228 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 -0.6267 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -0.7208 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0705 0.5144 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4024 0.4598 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 1.8353 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 2.7025 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 -2.7093 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 -2.2076 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 2.0459 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3474 2.7152 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0545 -1.4990 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 -1.7229 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 -2.8737 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0601 -1.9417 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4324 1.5191 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 0.7008 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 -0.2359 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 -2.3046 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 -2.7553 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1824 0.6687 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7990 2.6890 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1924 2.6566 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1713 -1.6324 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9685 1.4380 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 41 1 0 0 0 0
2 19 1 0 0 0 0
2 44 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 11 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 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
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 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 39 1 0 0 0 0
16 40 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
20 21 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
4.2 InChl
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
4.3 InChlKey
QOZFCKXEVSGWGS-ZHIYBZGJSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)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
