3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.3723 3.1825 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 -2.2960 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4835 -1.7703 0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 -0.5457 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 0.8103 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3748 -0.6389 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 -1.5745 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 0.6054 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1139 1.8940 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1232 0.9740 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 -0.0415 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5494 1.7906 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 -1.3740 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1035 -1.7471 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 -2.9629 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6475 0.5372 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4563 0.0937 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 -0.6532 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7345 3.7164 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5027 1.9481 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1012 2.7224 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 -2.7161 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 -3.3754 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 -2.9780 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 -3.6379 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2312 1.4217 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8008 -0.5912 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 1.1085 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9905 -0.1383 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9612 -2.6427 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2936 -0.8122 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 4.7194 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 3.1185 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 3.8123 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 21 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-8,10-dimethyl-2H-benzo[h]isoquinolin-9-one
4.2 InChl
InChI=1S/C16H15NO2/c1-9-6-12-14(19-3)7-11-4-5-17-8-13(11)15(12)10(2)16(9)18/h4-8,17H,1-3H3
4.3 InChlKey
OTBNXRIJPQQASP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C3C=CNC=C3C2=C(C1=O)C)OC
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
