3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
3.2162 -1.1594 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1824 0.0579 1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3240 0.2021 -1.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8061 1.0695 0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 -2.8981 -0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4168 -0.5114 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 0.8520 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 0.4904 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 -0.1459 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 -0.4290 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 0.5984 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6837 -1.0804 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 1.7429 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0857 0.5236 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.3583 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2005 0.2888 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4763 0.4223 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5341 0.2568 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7514 -0.1781 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5382 1.2057 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6503 0.1830 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -1.7931 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6066 -0.0563 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 1.6314 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8378 -2.1521 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0898 2.8169 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 0.6277 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 0.3329 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 0.4496 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 0.1546 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7691 -0.5602 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3922 1.8771 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0832 0.8398 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8747 -0.1480 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9473 -0.9509 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 21 2 0 0 0 0
4 7 1 0 0 0 0
4 9 2 0 0 0 0
5 22 3 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 3 0 0 0
10 22 1 0 0 0 0
11 24 1 0 0 0 0
12 19 1 0 0 0 0
12 25 1 0 0 0 0
13 20 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]benzoate
4.2 InChl
InChI=1S/C18H12N2O3/c1-22-18(21)13-8-6-12(7-9-13)10-14(11-19)17-20-15-4-2-3-5-16(15)23-17/h2-10H,1H3
4.3 InChlKey
QSEAQDXDMRQSLO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3O2
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
