3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-4.0291 -1.3504 -1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3843 -3.0299 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 1.2071 -1.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 0.7569 0.4486 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1165 -0.4446 -0.2684 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6631 -0.3623 -0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9470 2.0774 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 1.0028 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 2.1705 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -1.7847 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1042 0.5853 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 0.8108 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 -0.6971 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4806 -0.7021 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1465 -1.9245 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 1.6962 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 -0.8508 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8959 0.2673 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 1.5393 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3675 0.1006 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 -1.1636 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 0.0958 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7355 -0.4365 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 2.1800 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 2.9487 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1607 1.0940 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7482 1.0625 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 2.2200 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7525 3.1070 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 -2.6127 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9661 -1.9231 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6683 0.9719 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2839 -0.0988 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0603 1.6402 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5473 -0.7564 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2263 -1.6892 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 0.0321 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0020 -2.2287 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5866 2.7092 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 -1.8508 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9676 2.4300 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8667 -1.1411 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5919 -2.0895 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 -1.2090 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1694 0.0061 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7374 -0.7285 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9093 1.0359 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8847 1.1122 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 48 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 17 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
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,10aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
4.2 InChl
InChI=1S/C19H26O3/c1-17(2,21)12-6-7-14-13(10-12)15(20)11-16-18(14,3)8-5-9-19(16,4)22/h6-7,10,16,21-22H,5,8-9,11H2,1-4H3/t16-,18-,19-/m1/s1
4.3 InChlKey
SGCHZBKQDFNHSL-BHIYHBOVSA-N
4.4 Canonical SMILES
CC12CCCC(C1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)O
4.5 lsomeric SMILES
C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(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
