3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
1.1008 -0.8497 -0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1955 0.1563 1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9584 0.2506 -0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9204 1.4043 -0.4187 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 -0.5331 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 0.8320 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7103 0.3634 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1604 0.3385 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -1.6435 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 1.5810 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9839 0.3234 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 -1.5252 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 -2.8542 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8994 1.9398 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 1.9490 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3123 -2.6048 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5159 -3.9338 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 2.6670 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 2.6763 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4640 0.2364 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8499 -3.8092 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8598 3.0353 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 1.2158 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4164 -0.5373 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 1.2361 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6962 -0.5417 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 -0.6246 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 -2.9778 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 1.6605 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 1.6789 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3494 -2.5109 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 -4.8712 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 2.9463 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0861 2.9631 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 -4.6502 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 3.6015 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1576 0.1074 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 20 1 0 0 0 0
2 37 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 20 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 21 2 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
4.2 InChl
InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
4.3 InChlKey
OFPXSFXSNFPTHF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)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
