3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.2316 -0.6188 1.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 0.7441 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4508 3.2332 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 1.3807 0.2586 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -3.3547 1.7100 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 0.8879 -1.2053 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 0.8271 -0.6579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5347 -0.6654 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7877 1.4759 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 -1.3428 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 -1.3803 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9195 0.8034 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 -2.7334 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 2.7093 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 -3.4527 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 -2.7715 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 1.4019 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 1.3955 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 3.3015 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 2.6445 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 -4.8525 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 1.9577 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1613 1.9864 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0153 -5.4955 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3362 -4.7071 1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6387 1.4664 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5381 -0.5360 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 0.9334 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1083 2.5724 1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0327 -0.7596 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0942 2.9489 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 1.1589 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 1.4092 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2235 -0.8749 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 -0.1508 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0496 3.2621 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1650 -3.3218 -2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 4.2773 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 -5.4495 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4135 2.3639 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 -1.2389 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 -6.5768 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6619 -5.1540 2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6956 1.4739 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1026 -0.6035 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0832 -1.3053 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 0.5154 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1863 3.6539 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7726 2.3805 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1073 2.1338 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4918 -0.6974 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5032 0.0130 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2561 -1.7395 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2294 1.8712 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5116 3.3578 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0776 3.4267 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 41 1 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 20 1 0 0 0 0
3 31 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 13 1 0 0 0 0
5 25 2 0 0 0 0
6 17 2 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
11 16 2 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
14 19 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(3-ethoxy-4-methoxyphenyl)-[(4-methylpyridin-2-yl)amino]methyl]quinolin-8-ol
4.2 InChl
InChI=1S/C25H25N3O3/c1-4-31-21-15-18(8-10-20(21)30-3)23(28-22-14-16(2)11-13-26-22)19-9-7-17-6-5-12-27-24(17)25(19)29/h5-15,23,29H,4H2,1-3H3,(H,26,28)
4.3 InChlKey
ZUOOFZJZQYFZQW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C(C2=C(C3=C(C=CC=N3)C=C2)O)NC4=NC=CC(=C4)C)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
