3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-2.1943 0.7905 -2.1679 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 1.2248 -3.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 1.2450 -2.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 -2.1385 1.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 -0.9269 -2.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 -1.9074 -0.4260 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3493 1.2638 1.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7087 -1.5606 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5354 -2.2352 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9458 1.2779 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 -2.1115 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3341 -1.4987 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 -2.8479 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6126 -2.7862 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6472 -2.0483 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 1.4673 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 1.4701 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 -2.3174 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 -1.8532 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1301 2.0414 1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 1.8493 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9178 1.8517 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4172 -0.4472 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 2.4477 3.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4272 0.4355 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8847 0.0117 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8979 1.7320 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 2.0935 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8567 3.4767 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0836 -1.3769 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 -0.9589 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 -3.3787 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2050 -3.2741 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 1.3258 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 1.3203 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 -1.3261 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2274 -2.9041 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5178 -2.8083 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 -2.2893 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 -2.4850 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 -1.8938 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 1.9952 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9939 1.9976 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7971 3.5391 3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2047 2.0547 3.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7843 2.0587 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0705 0.1238 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 -0.6284 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 2.4297 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 4.2124 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1713 3.6142 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7208 3.6724 -0.2489 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 15 2 0 0 0 0
5 8 1 0 0 0 0
5 30 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
6 41 1 0 0 0 0
7 26 1 0 0 0 0
7 28 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 22 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-[(6-methylpyridin-3-yl)methyl]benzamide
4.2 InChl
InChI=1S/C22H23N3O3S/c1-15-4-10-20(11-5-15)29(27,28)25-21-12-19(9-6-16(21)2)22(26)24-14-18-8-7-17(3)23-13-18/h4-13,25H,14H2,1-3H3,(H,24,26)
4.3 InChlKey
ZKRBQBKMMRYJKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(=O)NCC3=CN=C(C=C3)C)C
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
