3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-3.5304 2.2974 0.1640 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8553 2.3919 -1.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 -0.1828 1.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9352 -1.1178 1.4825 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0495 2.2794 0.7040 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -2.9513 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 -2.5013 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 1.2516 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 2.9593 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 1.9706 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5052 -0.1432 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9051 -2.8504 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 3.0301 -1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 3.5018 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 -0.8889 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 0.7745 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1229 1.0315 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 0.0770 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2923 0.3341 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 1.2802 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8399 -0.0697 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 -1.6745 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 -3.9331 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 3.6115 -2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 -2.3926 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 -1.5812 -1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2432 -3.8399 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 -2.6640 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 -3.9878 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 -2.3555 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3306 -2.6382 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 -3.0988 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1147 3.8113 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4606 4.3958 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0467 -0.6985 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5848 -0.5127 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 0.9334 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9935 1.3859 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -0.2916 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 0.1669 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 -0.9231 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6136 1.7526 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1122 1.1662 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 -0.8234 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 -4.8538 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8482 3.7641 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2794 4.5796 -2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 2.9550 -3.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8156 -2.8080 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5435 -2.9039 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3602 -2.6197 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 -0.6649 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 -4.6823 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 -2.5904 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 21 2 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
4 41 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
11 15 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 22 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 25 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
4.2 InChl
InChI=1S/C23H26N2O2S/c1-3-18-9-11-20(12-10-18)23-25-21(17(2)27-23)15-28-16-22(26)24-14-13-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3,(H,24,26)
4.3 InChlKey
QTDYVSIBWGVBKU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=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
