3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
0.6487 -3.3248 -1.3214 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7460 3.0504 -1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 2.0790 2.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5285 0.4682 0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 0.0266 -1.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 1.5429 -1.1024 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 -1.0538 0.5457 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 3.3857 0.8947 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3522 -0.7180 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 -1.5468 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 0.6538 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0810 -2.9096 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1346 -1.2666 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8308 1.1648 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 -2.6330 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 -3.4552 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7413 0.2760 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1003 -3.8359 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3493 1.8699 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 2.5789 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0348 1.8113 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 2.2538 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -2.4431 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3410 2.1362 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 2.5790 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7999 -1.6473 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 2.5200 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7425 -2.5491 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7097 -0.9577 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6521 -1.8591 1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 -1.0637 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7349 -0.1267 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 1.6789 3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5786 1.3149 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 -0.6540 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6921 -4.5243 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 2.0074 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7094 0.6071 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 -3.5504 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 -3.8097 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7524 -4.8744 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7181 1.5153 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 2.3013 -2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 2.8758 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 -1.5645 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 2.7738 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9878 -3.1669 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3638 3.0178 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 4.3769 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5937 -1.9411 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3210 -0.5437 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1071 2.3925 3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 0.6539 3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 1.6855 4.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1190 1.7099 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1584 2.1516 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2738 0.7398 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 20 2 0 0 0 0
3 24 1 0 0 0 0
3 33 1 0 0 0 0
4 32 1 0 0 0 0
4 34 1 0 0 0 0
5 32 2 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 37 1 0 0 0 0
7 10 2 0 0 0 0
7 17 1 0 0 0 0
8 20 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
16 36 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 28 2 0 0 0 0
24 27 2 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 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]sulfanylbenzoate
4.2 InChl
InChI=1S/C26H23N3O4S/c1-15-10-20(34-19-9-4-6-16(11-19)26(31)33-3)13-21-23(15)28-14-22(25(27)30)24(21)29-17-7-5-8-18(12-17)32-2/h4-14H,1-3H3,(H2,27,30)(H,28,29)
4.3 InChlKey
AOCIEGYBFGBCQE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C(C(=CN=C12)C(=O)N)NC3=CC(=CC=C3)OC)SC4=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
