3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
2.9635 -0.6770 -1.4243 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 -1.1877 -2.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 -0.7875 -0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -3.4206 1.6250 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6562 0.5651 -0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 0.9534 -1.4143 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 1.6794 -0.7606 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 2.5065 1.3498 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 -1.5004 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 1.5634 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 1.9252 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 -2.0143 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -1.6134 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0983 1.8107 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 1.3967 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4021 -2.6630 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 -2.2624 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2956 -2.7870 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 2.4055 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5153 1.7934 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0687 0.7211 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 2.7312 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8743 1.5146 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 0.4421 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3305 0.8387 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3788 -3.9336 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8093 1.2267 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 -1.9188 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 -1.2145 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 1.9160 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1338 1.5643 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 -3.0436 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 -2.3558 2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5580 2.6111 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1731 2.3212 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 0.3925 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 3.1976 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5674 1.8288 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7762 -0.0880 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9394 -3.1316 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 -4.4048 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 -4.7129 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1333 0.9101 -0.9567 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 6 1 0 0 0 0
1 9 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 25 1 0 0 0 0
5 43 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 22 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 19 2 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-hydroxyanilino)pyridin-3-yl]-4-methoxybenzenesulfonamide
4.2 InChl
InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)
4.3 InChlKey
URCVCIZFVQDVPM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC2=C(N=CC=C2)NC3=CC=C(C=C3)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
