3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-5.1145 0.2307 -0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 -1.4541 -0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0801 -2.8479 -0.6589 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4745 -0.5218 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9362 0.7363 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 0.3982 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 -0.6814 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2470 -0.2355 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4534 0.8747 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 -1.5677 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8082 1.8125 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6858 -0.1520 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1897 1.6424 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 0.7289 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 -0.9524 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 0.8096 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0073 1.3465 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6738 -1.0558 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 -0.8718 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4657 0.0092 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5225 1.7513 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2751 -1.6477 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 1.8321 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4173 2.7928 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 2.5124 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 1.3516 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 -1.6426 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9003 1.7257 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0577 1.0567 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8283 2.1582 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3365 -1.3686 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7684 -1.0235 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4146 -1.8242 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3054 -1.4946 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5488 0.0614 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 -3.1666 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3790 -3.5572 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 1.2687 -2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 2.6566 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4611 2.0708 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 8 2 0 0 0 0
2 10 1 0 0 0 0
3 10 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 2 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
9 23 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 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
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-N,7-N-dimethyl-3-(3-methylphenyl)isoquinoline-1,7-diamine
4.2 InChl
InChI=1S/C18H19N3/c1-12-5-4-6-14(9-12)17-10-13-7-8-15(21(2)3)11-16(13)18(19)20-17/h4-11H,1-3H3,(H2,19,20)
4.3 InChlKey
CHKVCLVBUNSRFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C2=NC(=C3C=C(C=CC3=C2)N(C)C)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
