3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-3.0011 -1.3513 1.4486 S 0 0 1 0 0 0 0 0 0 0 0 0
0.8063 -2.7387 -1.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 -1.6189 2.4231 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3264 0.4636 -0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0451 0.6465 -0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1970 0.8185 -1.1790 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1564 -1.8444 0.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 -2.8978 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8195 -2.6828 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 3.2053 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4046 2.1774 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 -1.3247 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4289 -3.2279 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6169 3.1483 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -1.9183 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1853 0.0723 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3618 -1.2578 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0271 -4.1647 -1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 2.3204 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 3.9238 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7521 -0.3937 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2091 -1.4813 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1016 2.2677 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 3.8709 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 0.2470 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4464 -0.8406 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8366 0.0237 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 3.0430 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3821 1.5144 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7419 -3.6354 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8395 -3.2788 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 4.2116 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 3.0595 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4507 2.2968 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 2.3216 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 -1.6642 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5932 -2.0046 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 0.4080 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7316 -3.6427 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2627 -4.6338 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 -4.9617 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9688 1.7193 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9480 4.5712 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 -0.2120 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 -2.1471 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 1.6283 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 4.4745 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 0.9039 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1028 -1.0186 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0956 3.0051 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 2.3637 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4564 0.9680 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3754 1.9238 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
4 16 2 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 14 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
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 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 26 2 0 0 0 0
22 45 1 0 0 0 0
23 28 2 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(S)-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-phenylethyl)acetamide
4.2 InChl
InChI=1S/C22H24N2O4S/c1-16-20(24-22(28-16)18-8-10-19(27-2)11-9-18)14-29(26)15-21(25)23-13-12-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,23,25)/t29-/m0/s1
4.3 InChlKey
KATZWYPMZCANBU-LJAQVGFWSA-N
4.4 Canonical SMILES
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)C[S@](=O)CC(=O)NCCC3=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
