3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 29 0 0 0 0 0 0 0999 V2000
1.4469 -2.0967 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 2.5070 0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6358 -1.1174 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 -0.4549 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6731 0.8934 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0649 -0.7950 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0438 0.1947 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 1.8770 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 1.5277 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0341 1.2116 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 -1.4043 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9596 0.1834 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 -0.1722 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4152 0.5029 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 -2.8571 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 2.9209 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3610 2.2398 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 -2.4617 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8870 -0.3720 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0838 0.6289 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 -1.0552 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 1.1805 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 0.9740 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0228 -0.4038 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 3.3661 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 -3.8774 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4892 -2.4403 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7574 -2.8946 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 25 1 0 0 0 0
3 11 2 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 11 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-methoxy-3,7-dimethylisoquinolin-6-ol
4.2 InChl
InChI=1S/C12H13NO2/c1-7-4-9-5-11(14)8(2)12(15-3)10(9)6-13-7/h4-6,14H,1-3H3
4.3 InChlKey
JXJDDESZQQHEMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=CC(=C(C(=C2C=N1)OC)C)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
