3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-4.5062 -0.6055 0.1145 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3278 1.4499 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8545 -0.9273 1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3463 0.3060 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9454 2.7851 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 -2.0602 -0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 1.4521 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 0.9572 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 0.6658 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6099 2.7615 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 -0.0040 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6688 0.1242 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 1.3097 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 -0.7472 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9781 -0.3565 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 0.8291 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 4.0299 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9782 -1.5141 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 -1.3527 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 -2.8863 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4639 -2.7249 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 -3.4917 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 -0.1579 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8277 1.9533 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 -1.0079 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 1.1103 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 3.9683 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 4.8639 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 4.2696 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -1.0596 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6088 -0.7709 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 -3.4833 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -3.1967 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -4.5602 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4060 -2.9431 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7407 -2.0985 -1.7076 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 6 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
5 10 2 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(3-methyl-5-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(21-18-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
4.3 InChlKey
SMSOSOLCGZNKJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NOC(=C1C2=CC=C(C=C2)S(=O)(=O)N)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
