3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-4.7283 0.5201 -0.9471 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1015 0.2737 -2.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7410 0.4092 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 1.2485 2.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0053 2.0654 -0.8424 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8011 0.9546 -0.3084 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9042 -0.0342 -2.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 -3.1467 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3365 -2.2112 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 -2.5081 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3450 -4.5007 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0751 -3.4461 2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 -1.7452 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5105 -1.8851 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4091 -0.5421 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2002 -0.8967 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -1.0363 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4334 2.5213 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9726 2.1889 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 1.6514 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 2.4253 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 1.5784 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 1.3450 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 2.1187 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 1.2577 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 0.5857 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 0.4878 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 0.3229 -1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3309 0.1230 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7258 -0.1252 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0112 -3.1500 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 -2.3388 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 -1.5433 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3061 -4.9646 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4478 -5.2023 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3034 -4.4010 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 -3.9483 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 -2.5364 2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7692 -4.1151 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 -1.9870 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 -2.2556 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8471 -0.5267 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7047 -0.7668 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 2.5467 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 3.6102 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0093 2.1103 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 1.4716 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 2.8657 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 0.9198 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 2.3578 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2578 0.9456 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 0.6740 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 0.3874 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0320 0.0351 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7473 -0.4131 -1.1755 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 15 1 0 0 0 0
4 25 2 0 0 0 0
5 18 1 0 0 0 0
5 44 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 51 1 0 0 0 0
7 28 1 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 17 2 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
4.2 InChl
InChI=1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)
4.3 InChlKey
NGQPRVWTFNBUHA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)NC3=CN=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
