3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-5.3287 -0.7110 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 2.6228 0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8197 0.5530 -0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 -1.4148 0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 -0.1587 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 0.8442 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4918 0.1861 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0921 -0.6591 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 2.1578 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5291 0.8723 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8556 1.5074 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4522 -0.8229 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 -0.1877 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7095 -2.3593 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 1.4434 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8810 2.4903 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 -2.1182 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4447 1.4066 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8403 -0.1731 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 0.8701 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 -0.7092 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4279 -2.0754 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3437 0.1727 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 -3.7373 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5275 -0.1734 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5998 -0.4401 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 2.9439 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9010 1.7776 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5110 -0.6046 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 3.5074 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7987 -2.9035 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 2.2258 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 -0.5858 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4642 1.2797 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 -1.5343 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0178 -2.0753 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5169 -2.6577 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9939 -2.6014 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9578 0.2353 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0748 1.1881 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9494 -0.2530 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 -3.7740 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5470 -4.4411 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6614 -4.0616 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 16 2 0 0 0 0
11 28 1 0 0 0 0
12 17 2 0 0 0 0
12 29 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-methylquinolin-8-yl)-4-propan-2-yloxybenzamide
4.2 InChl
InChI=1S/C20H20N2O2/c1-13(2)24-17-11-9-16(10-12-17)20(23)22-18-6-4-5-15-8-7-14(3)21-19(15)18/h4-13H,1-3H3,(H,22,23)
4.3 InChlKey
GVGVYDCVFBGALZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(C=CC=C2NC(=O)C3=CC=C(C=C3)OC(C)C)C=C1
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
