3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-1.8550 2.5869 1.4281 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 3.9657 1.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 1.7547 2.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7737 -0.6486 0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2727 -3.6893 -1.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6113 -2.1696 0.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1862 -2.2128 -1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3850 -0.6957 1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4362 2.5714 -1.2124 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8692 -1.6953 -1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8346 1.4814 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2922 2.5689 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2358 2.5541 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3497 3.6138 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5742 1.4963 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7263 0.4145 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 3.6289 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0295 1.8146 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9639 0.4294 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 4.7784 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2675 1.5220 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2331 0.4516 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 2.5930 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 -1.9146 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 -0.1567 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9312 -0.6495 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 1.9849 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8572 0.6101 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 -2.2027 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 -2.8495 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 -3.4138 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 -4.0608 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 -1.5897 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4794 -4.3429 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 -4.9457 -2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7488 -3.5835 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 0.6694 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5738 4.4694 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 5.5334 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 4.4462 -2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6213 5.2686 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6556 -0.5697 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 1.5990 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 -0.1229 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 3.6624 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1800 2.5815 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5801 0.1562 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 -1.4927 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 -2.6433 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 -4.7833 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 -5.3016 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 -2.4765 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -1.7173 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3034 -5.0218 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 -5.7827 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 -4.9969 -3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 -3.8270 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4851 -4.1075 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 -3.8952 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
4 26 2 0 0 0 0
5 31 1 0 0 0 0
5 35 1 0 0 0 0
6 33 1 0 0 0 0
6 36 1 0 0 0 0
7 33 2 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
8 42 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 26 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 23 2 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 27 1 0 0 0 0
23 45 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 28 1 0 0 0 0
25 33 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 34 2 0 0 0 0
32 34 1 0 0 0 0
32 50 1 0 0 0 0
34 51 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoate
4.2 InChl
InChI=1S/C26H23N3O6S/c1-15-10-20(36(32,33)19-9-4-6-16(11-19)26(31)35-3)13-21-23(15)28-14-22(25(27)30)24(21)29-17-7-5-8-18(12-17)34-2/h4-14H,1-3H3,(H2,27,30)(H,28,29)
4.3 InChlKey
ZHFCKLWUEYGSBM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C(C(=CN=C12)C(=O)N)NC3=CC(=CC=C3)OC)S(=O)(=O)C4=CC=CC(=C4)C(=O)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
