3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
5.2336 1.4712 -1.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 0.3677 -0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4048 -1.5309 -0.2579 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4825 -2.8232 -0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8036 -0.5222 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 0.6911 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0134 0.4743 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1975 -0.6213 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 -0.3539 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 0.7694 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0638 1.7842 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9404 -1.5867 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 1.6744 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 -0.3316 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1107 0.5700 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 -1.2118 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2687 1.5005 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0104 -0.8718 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5002 0.5915 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3877 -1.1907 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1387 -0.2889 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6497 1.4387 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6352 -1.5527 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 1.6911 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 2.7308 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0399 2.5546 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 1.2589 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4294 -1.9194 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1727 1.8128 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0421 2.3465 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3261 1.2591 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6608 -1.1365 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7982 -1.6928 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1018 -0.7947 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8042 -3.5468 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3552 -3.1352 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8838 -1.8759 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2134 -0.3259 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9374 1.7053 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0710 0.4772 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0728 2.2028 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 22 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 9 2 0 0 0 0
3 12 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-methoxyphenyl)-7-N,7-N-dimethylisoquinoline-1,7-diamine
4.2 InChl
InChI=1S/C18H19N3O/c1-21(2)14-8-7-12-10-17(20-18(19)16(12)11-14)13-5-4-6-15(9-13)22-3/h4-11H,1-3H3,(H2,19,20)
4.3 InChlKey
SSNNAZIMPALQIR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC2=C(N=C(C=C2C=C1)C3=CC(=CC=C3)OC)N
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
