3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
2.3370 1.5056 -1.2015 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 1.8139 -0.9602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 2.0450 -2.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7788 -0.7381 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1285 -1.6593 2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0852 -2.2365 1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4720 -2.4132 -0.5213 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1145 -0.1887 -1.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 1.4514 -0.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4616 2.8963 2.4448 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0836 -3.5173 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 2.0086 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 1.9327 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 -1.1019 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0462 -4.7754 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 -3.7432 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 0.7798 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 2.4872 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6414 2.3443 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 -0.0606 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7476 0.9516 -2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1122 2.8138 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 -0.7268 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9695 0.2856 -2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3892 -0.5535 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0259 -1.6013 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1330 -3.2612 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 -2.6009 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -0.5817 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2976 1.6698 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0161 -5.0735 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 -5.6107 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5575 -4.6096 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 -3.9831 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8696 -4.5669 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 -2.8460 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 2.5679 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7229 2.3330 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 -0.2073 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 1.6032 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 3.1523 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5939 0.4207 -3.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3445 -1.0632 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4332 -2.2517 2.8024 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 8 1 0 0 0 0
1 12 1 0 0 0 0
4 14 2 0 0 0 0
5 26 1 0 0 0 0
5 44 1 0 0 0 0
6 26 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 18 2 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[3-(propan-2-ylcarbamoylsulfamoyl)pyridin-4-yl]amino]benzoic acid
4.2 InChl
InChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23)
4.3 InChlKey
PGPRBNDLCZQUST-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)C(=O)O
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
