3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-3.8121 -0.8452 0.7974 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 1.7298 0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -1.1203 0.5107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 1.2710 0.6692 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6448 -2.3836 -0.8912 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4891 0.1519 1.8904 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 -0.1945 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 0.9032 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 -0.6086 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 0.7006 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7974 -1.7000 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 -0.0244 -1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5675 -1.4931 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 -0.0034 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4234 2.2207 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 -3.1018 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -1.0087 2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 -0.9093 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2031 3.2833 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4110 2.9860 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 -1.1347 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8029 1.1830 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 0.0982 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 -0.8072 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 0.8742 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0103 -2.3444 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 2.4804 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6282 -3.8247 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2929 -3.3637 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 -3.2366 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 -0.1916 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -1.9537 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 -1.0084 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 -1.2861 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4627 0.0863 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7565 -1.5758 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 4.3090 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0644 3.7758 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 2.1399 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -2.4289 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 -3.1903 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9602 -0.7026 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7751 1.0438 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
3 23 1 0 0 0 0
4 22 1 0 0 0 0
4 23 2 0 0 0 0
5 21 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 23 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 21 1 0 0 0 0
14 22 2 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)
4.3 InChlKey
AIOWJIMWVFWROP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C=CC=NC2=C1N(C)C)CC3=CN=C(N=C3N)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
