3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
2.9064 2.8158 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9090 0.8996 0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1136 -2.4150 0.2638 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 -1.9693 0.2379 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5357 -0.6226 -0.5167 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1541 -3.0145 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 -0.1696 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 0.3410 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 -2.6246 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 -1.1464 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 -1.4462 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8260 -0.0568 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 1.1547 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 1.5790 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2668 -0.7676 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 0.8319 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 1.5151 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6031 0.5583 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8242 2.4514 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 2.0857 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3774 -1.8760 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 -0.8293 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 -3.1183 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 -4.0064 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1372 -3.0051 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 -3.1361 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1760 -3.3269 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5980 -1.4235 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 -1.7875 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5216 1.9397 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 1.8784 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0455 -1.5269 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7521 0.5380 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8314 3.4131 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7250 2.7634 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 2.8882 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4605 0.1038 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 36 1 0 0 0 0
2 18 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
4.2 InChl
InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m0/s1
4.3 InChlKey
BGOQGUHWXBGXJW-YOEHRIQHSA-N
4.4 Canonical SMILES
C1CC2=CC(=C(C=C2[C@H]3[C@H]1NCC4=CC=CC=C34)O)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
