3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-1.3847 1.2791 1.8660 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 2.2132 2.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 0.7548 2.9034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1372 -0.4706 -0.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3444 -3.5399 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 -0.0212 0.9417 N 0 0 1 0 0 0 0 0 0 0 0 0
2.7649 -1.3214 0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 -1.6589 -1.5058 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7363 0.7194 -0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5937 -0.5776 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 2.0983 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 -0.7777 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6498 -0.9624 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7575 -1.5729 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1796 -1.6770 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 2.7383 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 2.0957 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6834 -0.4060 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1330 -2.0292 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8177 -3.1098 2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 3.3754 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1088 -0.8226 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4097 2.7603 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6431 2.7327 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 3.3726 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0475 -2.9111 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3852 0.6071 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8608 -0.3037 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4440 -2.6842 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2612 1.6762 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4128 1.6854 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7184 -3.2624 -2.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 -1.5102 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0771 0.1411 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2339 -1.7715 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3175 -2.4862 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 -1.5412 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7288 -1.0096 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 1.6054 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 -2.1829 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 -3.8099 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7453 -3.2998 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1114 -3.3460 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3209 3.8795 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 -0.0217 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1064 3.3674 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0183 1.7617 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1833 3.2176 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7178 2.7300 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7579 3.8685 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4355 -3.7468 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4756 0.5755 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1590 -1.0663 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0492 2.4770 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1285 2.4969 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 -2.2869 -2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 -3.3170 -3.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4351 -4.0268 -2.9840 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 11 1 0 0 0 0
4 12 2 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 22 1 0 0 0 0
8 29 2 0 0 0 0
9 28 1 0 0 0 0
9 31 2 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
13 19 1 0 0 0 0
13 22 2 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
17 39 1 0 0 0 0
18 27 1 0 0 0 0
18 28 2 0 0 0 0
19 26 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 30 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
4.2 InChl
InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3
4.3 InChlKey
KJPHTXTWFHVJIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC1=CN=CC=C1)C(=O)CN(C2=CN=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3C
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
