3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-4.5464 -0.5252 0.3510 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 1.8338 1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3896 -1.2795 1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1177 0.0519 -0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7024 0.6835 1.2423 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 0.1562 0.4580 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1024 -0.7645 -0.7320 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 1.3438 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 1.9101 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6991 2.7118 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 1.2654 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7808 2.0670 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 2.6333 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 -1.6015 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2938 0.6519 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 0.3766 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 3.4848 -2.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8772 -2.6538 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 -1.3684 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4697 -0.1470 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8396 -3.5022 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5431 -2.2166 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1726 -3.2836 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 -0.2600 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7857 -0.3505 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7790 -0.5653 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 -0.6518 -1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5968 0.5063 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2207 0.7171 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7667 2.1627 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 3.1345 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 0.8019 2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 -0.2248 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 1.2413 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 -0.5023 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 3.0152 -3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 3.5293 -2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 4.5067 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4722 0.2360 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3779 -2.8357 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8567 -0.5494 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5494 -4.3316 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0242 -2.0470 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 -3.9436 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3402 -0.1164 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0251 -0.2754 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6024 -0.6602 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3756 -0.8155 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
7 26 2 0 0 0 0
7 27 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 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
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
4.2 InChl
InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)
4.3 InChlKey
MPTWCWHNLVMCRW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)OCCNC2=CC=NC=C2)NS(=O)(=O)C3=CC=CC=C3
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
