3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-2.0642 -1.9028 -1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 -1.7805 0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 2.3774 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 1.1625 -0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 0.8402 0.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8034 0.3081 -0.6831 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2704 0.1540 -0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3975 1.5057 -0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5498 2.1881 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7562 0.9730 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 2.0996 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4394 -0.3743 0.5255 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5853 -0.9454 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 -0.8936 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3217 -0.9229 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9098 1.4196 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7962 -0.9458 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9542 -0.2495 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 0.1666 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 -2.1024 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9549 0.1141 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8180 -2.1482 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5805 -1.0435 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9146 0.1318 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1007 1.0511 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0237 -0.1612 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 2.1966 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 2.5337 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 2.9469 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 1.3273 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1165 1.7272 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 3.1006 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 1.4981 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0808 -1.0976 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5053 -0.2519 -1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4900 -1.9026 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3696 0.4679 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2161 0.0884 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4422 -1.2156 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -2.9804 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6636 -1.0900 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -3.0475 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2405 1.8938 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4aS,6aR,12aR,12bS)-8-hydroxy-3-methyl-3,4,4a,5,6,6a,12a,12b-octahydro-2H-benzo[a]anthracene-1,7,12-trione
4.2 InChl
InChI=1S/C19H20O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-4,9-10,12,15,17,20H,5-8H2,1H3/t9-,10+,12-,15-,17-/m1/s1
4.3 InChlKey
VMKGYUNTZYCYDK-PQRHUAHCSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]2CC[C@@H]3[C@H]([C@H]2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)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
