3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
3.4109 0.1910 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 0.1872 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 2.4383 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 2.4341 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 1.4221 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 1.4205 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 1.4228 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 1.4195 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 0.2137 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 0.2129 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6970 2.6298 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 2.6289 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 0.4661 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 0.4687 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6273 -0.6623 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6304 -0.6687 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8949 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9009 1.8251 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0148 -0.4748 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0119 -0.4747 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1123 -1.9642 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 -1.9620 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8746 -1.5731 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8706 -1.5740 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9723 -3.0624 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 -3.0612 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3535 -2.8667 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3480 -2.8671 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2059 -0.7476 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -0.7492 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 3.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2205 3.5826 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8062 2.4107 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8124 2.4044 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4502 0.5216 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4470 0.5214 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 -2.1566 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0377 -2.1524 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9500 -1.4212 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9462 -1.4233 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5671 -4.0701 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5603 -4.0685 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0230 -3.7219 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0166 -3.7229 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 7 2 0 0 0 0
3 17 1 0 0 0 0
4 8 2 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 35 1 0 0 0 0
20 24 1 0 0 0 0
20 36 1 0 0 0 0
21 25 2 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 27 2 0 0 0 0
23 39 1 0 0 0 0
24 28 2 0 0 0 0
24 40 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-phenyl-2-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]-1,3-oxazole
4.2 InChl
InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18/h1-16H
4.3 InChlKey
MASVCBBIUQRUKL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=C(C=C3)C4=NC=C(O4)C5=CC=CC=C5
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
