3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
3.6658 1.0872 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 1.2737 0.8774 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4611 -0.8214 -0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 -1.1310 0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6207 0.5299 -0.6166 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7364 -0.8670 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3327 -0.0302 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9275 -0.1834 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7980 0.3089 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3937 0.1543 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9866 0.9868 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 -0.1087 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -2.5416 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9547 -0.5494 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 0.6063 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 0.1369 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 -0.3500 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2700 -1.6398 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2752 0.7071 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3738 -1.8993 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 1.0867 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 -0.1507 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2640 -0.6930 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 1.9515 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 2.1361 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2738 -1.8251 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2505 -0.5773 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7908 0.9101 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 -0.8379 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3499 0.7437 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3961 -0.6101 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1736 0.9623 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4866 0.6992 -2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9677 -0.7741 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0540 1.1529 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5074 1.9734 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 -2.7360 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2720 -3.0635 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5621 -2.9534 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 -1.2147 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9358 -1.0984 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9815 1.1949 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 1.3032 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7518 -0.5445 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 -0.3957 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5657 -2.4796 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6959 -1.5732 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9921 -2.7394 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9410 -2.1679 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -0.9692 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1473 1.3519 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 2.7785 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 3.1028 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 23 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
5 51 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 50 1 0 0 0 0
24 25 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclohexyl-N-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
4.2 InChl
InChI=1S/C20H28N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-17-10-11-18-15(14-17)9-12-19(23)21-18/h10-11,14,16H,2-9,12-13H2,1H3,(H,21,23)
4.3 InChlKey
XSUBCFUQNASGMT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)CC3
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
