3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-2.7845 -1.3129 -2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3841 2.5936 1.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 -0.7563 -0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 0.2669 -0.3801 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0524 1.4708 -0.6015 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4756 0.5601 -0.6344 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1836 -2.3654 0.7580 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 -1.1726 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 -0.8746 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 -1.7963 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 -0.2540 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 -1.4937 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 -2.3551 1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4287 -2.9864 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 -0.3084 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 -0.3547 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 -3.2636 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9750 0.7348 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3465 2.0295 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 0.0965 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9839 1.6270 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2184 2.2176 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1745 0.5376 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5836 1.5284 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5829 3.1358 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7330 -0.9755 -2.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4211 3.4712 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 -2.5817 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1502 -3.7271 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 -4.1842 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5141 0.8217 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1703 2.9912 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8537 1.3721 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4194 1.2455 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1846 2.6351 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6459 0.4658 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 2.1170 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3721 2.1876 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0078 -3.2425 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1452 -2.1123 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6584 2.7096 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2702 3.2896 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 4.1145 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 -1.5482 -2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4982 0.0947 -2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0422 -1.2588 -3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1090 4.0639 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6130 4.1753 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3561 2.9304 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 15 2 0 0 0 0
7 12 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
16 23 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 38 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-8-(2,5-dimethoxyphenyl)-N-propylcinnoline-3-carboxamide
4.2 InChl
InChI=1S/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25)
4.3 InChlKey
NVWCZRPXYVDQEE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC(=O)C1=NN=C2C(=C1N)C=CC=C2C3=C(C=CC(=C3)OC)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
