3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-7.4895 1.0115 -0.9338 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 0.1653 1.7388 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5509 -2.3098 -1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 -0.3391 2.6629 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0234 0.4710 2.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 -2.8746 1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8438 0.6784 -1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 -2.7323 -0.8739 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7908 -1.0166 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8535 -1.2906 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 -1.9453 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0566 1.6518 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 -0.7479 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 -2.1193 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 2.5665 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3082 1.8613 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 -1.3727 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4072 0.3051 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2400 -1.2771 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4703 3.7356 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 3.0306 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 -1.0320 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7272 -1.0573 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 3.9677 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6914 0.8293 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5243 -0.7530 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7500 0.3002 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6999 -0.3357 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8053 -0.3609 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 0.0001 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9270 0.9897 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0275 2.4050 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0128 1.1584 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5926 0.7278 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 -2.0979 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1626 4.4653 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 3.2133 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7928 -1.2853 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7487 -1.3232 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 4.8786 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8500 1.6502 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3380 -1.1765 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6848 -0.0587 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6192 -0.1301 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6121 1.6601 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6747 1.5293 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4117 0.0833 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
6 14 2 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
16 21 2 0 0 0 0
16 33 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 25 1 0 0 0 0
18 34 1 0 0 0 0
19 26 2 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
21 37 1 0 0 0 0
22 28 1 0 0 0 0
22 38 1 0 0 0 0
23 29 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
28 30 2 0 0 0 0
28 43 1 0 0 0 0
29 30 1 0 0 0 0
29 44 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(benzenesulfonyl)-5-(4-bromophenyl)-1,2-oxazol-3-yl]-(4-methoxyphenyl)methanone
4.2 InChl
InChI=1S/C23H16BrNO5S/c1-29-18-13-9-15(10-14-18)21(26)20-23(31(27,28)19-5-3-2-4-6-19)22(30-25-20)16-7-11-17(24)12-8-16/h2-14H,1H3
4.3 InChlKey
HBCISOVABNLDNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)C2=NOC(=C2S(=O)(=O)C3=CC=CC=C3)C4=CC=C(C=C4)Br
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
