3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
0.2013 -1.5485 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 -1.8458 0.3314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 0.6696 -0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8606 0.4034 1.1892 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3996 0.2911 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 0.7041 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4679 1.0759 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2829 0.2741 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5434 -0.4338 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 0.3566 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 -0.6786 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5076 -1.1584 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9150 -0.9552 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 1.4240 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5617 0.2974 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 0.7379 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3073 -1.0344 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4357 1.3445 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0677 0.1152 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9033 -0.0544 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5011 0.0152 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 2.1338 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 -1.6914 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4301 1.3531 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3643 -1.8724 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5688 2.3907 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0708 0.2506 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 1.0447 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8002 -1.9905 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0281 2.2396 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1519 0.0537 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4632 -0.3730 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5454 -0.2488 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 16 1 0 0 0 0
4 21 2 0 0 0 0
5 7 2 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 16 2 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 23 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 20 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4E)-2-[(E)-2-phenylethenyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
4.2 InChl
InChI=1S/C17H12N2O2/c20-17-15(11-14-7-4-10-18-12-14)19-16(21-17)9-8-13-5-2-1-3-6-13/h1-12H/b9-8+,15-11+
4.3 InChlKey
GFGMISOSPOPSHN-QCTDOKRBSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC2=NC(=CC3=CN=CC=C3)C(=O)O2
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C2=N/C(=C/C3=CN=CC=C3)/C(=O)O2
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
