3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-3.3945 0.0177 -1.9766 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.5462 2.1773 -0.9598 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0543 -0.0305 1.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 -1.4038 0.7310 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4942 1.1227 1.3263 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -2.8735 -0.9451 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 -0.2601 -0.2104 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3965 0.3697 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 0.7539 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3519 0.4643 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 0.8643 -1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 1.0478 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8750 1.5479 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 1.4528 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1383 0.9358 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 1.4576 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 -2.6395 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 2.1353 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 1.8702 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 2.3920 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8550 2.5984 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 -3.6785 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0549 2.2140 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6917 1.6971 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0411 -4.9431 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 -4.1157 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4479 -5.1742 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 -0.7057 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8831 -1.1910 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0515 0.8027 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 1.8374 -2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 1.3199 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3876 2.5348 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 2.9561 2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 3.3301 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 -3.5011 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 0.1154 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0280 2.6648 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3755 1.7305 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 -5.7473 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 -4.2433 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7964 -6.1519 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 12 1 0 0 0 0
5 24 2 0 0 0 0
6 17 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
11 14 2 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 22 2 0 0 0 0
18 23 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 25 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2,3-dichlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
4.2 InChl
InChI=1S/C21H15Cl2N3O/c22-16-7-3-6-14(18(16)23)20(26-17-8-1-2-11-24-17)15-10-9-13-5-4-12-25-19(13)21(15)27/h1-12,20,27H,(H,24,26)
4.3 InChlKey
FMUBUUSODRAEMS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)NC(C2=C(C(=CC=C2)Cl)Cl)C3=C(C4=C(C=CC=N4)C=C3)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
