3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-2.4096 -3.0767 -0.4080 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 -4.1035 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 -3.3690 -1.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5197 0.2913 -1.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 -2.4922 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5935 3.0960 -0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3804 3.2427 1.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5771 0.3026 0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4916 0.7017 2.4410 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 -1.7286 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2481 0.4239 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 -1.9257 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1609 -1.5368 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7155 -0.8441 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 -2.5689 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1051 -1.5990 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0343 -0.4606 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5887 0.2322 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 -2.0059 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1475 1.5319 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8766 2.0822 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2681 -0.9734 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4938 2.2816 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 -0.6205 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5151 3.9751 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5488 0.0416 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8234 0.9166 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7502 1.1081 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0837 1.3159 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9703 1.7153 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3038 1.9232 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2471 2.1228 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2044 -1.7807 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 -2.2116 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 -0.9684 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -2.9899 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5392 -0.3366 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7200 0.9101 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 -1.9058 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 1.8507 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 -0.7483 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1428 2.1793 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 -0.8151 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1584 5.0018 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5592 3.7107 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5014 3.8574 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4319 0.0271 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4151 1.2014 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7148 1.8770 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5210 2.2411 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1970 2.5956 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1934 0.8607 3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6226 0.2620 2.7034 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 5 1 0 0 0 0
1 10 1 0 0 0 0
4 26 2 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 23 2 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 47 1 0 0 0 0
9 28 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 32 2 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
4.2 InChl
InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+
4.3 InChlKey
PRXXYMVLYKJITB-IZZDOVSWSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3C=CC(=C3)C=CC(=O)NC4=CC=CC=C4N
4.5 lsomeric SMILES
CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3C=CC(=C3)/C=C/C(=O)NC4=CC=CC=C4N
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
