3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
-1.7393 2.4924 -1.7515 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6478 1.4759 -2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 3.8568 -2.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8668 -0.5665 -0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8528 -5.1407 -1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2210 -1.8840 -0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4827 -0.7040 -0.8809 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 2.8755 1.1037 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -2.1295 1.4220 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8640 -1.3707 1.5667 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8903 1.5874 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 2.5946 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 2.7673 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 1.5091 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 3.8373 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 0.5099 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 3.7598 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9599 1.8812 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 0.6183 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6998 5.1148 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2616 1.8125 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1640 0.5179 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 2.7824 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 0.0377 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 -1.8736 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 2.3020 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9653 -0.4633 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8620 0.9297 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 -1.3932 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6624 -2.9417 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 -1.9793 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0108 -4.1040 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 -3.1414 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 -4.2038 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6015 -1.5067 2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7996 -3.5614 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1773 -6.2988 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3729 0.6013 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 4.6121 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9068 5.8634 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 4.9330 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 5.5497 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8055 -0.7147 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1869 1.9668 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 -0.1856 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 3.8531 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 2.9964 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6123 0.5664 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 -2.8722 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4447 -1.1674 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 -3.2198 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 -5.0762 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 -2.1405 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1391 -1.2987 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 -0.8959 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 -2.2692 2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1062 -0.8710 3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 -4.0737 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -3.9433 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0790 -3.7486 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 -7.0220 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7304 -6.7722 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 -6.0742 -1.0448 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 27 2 0 0 0 0
5 32 1 0 0 0 0
5 37 1 0 0 0 0
6 29 2 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
7 43 1 0 0 0 0
8 13 2 0 0 0 0
8 21 1 0 0 0 0
9 29 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 27 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
17 39 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 27 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
28 48 1 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
31 50 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
4.2 InChl
InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
4.3 InChlKey
JFHROPTYMMSOLG-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)N(C)C
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
