3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-1.8630 1.9977 -1.9287 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6418 -1.5266 -0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 -1.5597 1.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5258 1.1125 0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 2.1500 0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 0.5171 0.1504 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 -0.3416 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 -1.5936 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8980 -0.2345 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -0.1486 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2906 0.1109 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 -2.6977 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 -1.2403 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 -2.4885 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1087 -0.5730 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 1.1145 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 1.1408 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 -0.2535 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 1.4341 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9997 0.7501 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1987 2.3300 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 -3.6588 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -1.1579 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5691 -3.3140 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1135 -0.7774 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 2.2134 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0544 0.9989 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 -1.9125 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2755 2.1458 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9488 3.1121 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9287 2.6400 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
18 20 2 0 0 0 0
18 25 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(2-chloro-6-hydroxyphenyl)-1,3-benzoxazole-4-carboxylate
4.2 InChl
InChI=1S/C15H10ClNO4/c1-20-15(19)8-4-2-7-11-13(8)17-14(21-11)12-9(16)5-3-6-10(12)18/h2-7,18H,1H3
4.3 InChlKey
GSOYQBUQZVDDBF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=C2C(=CC=C1)OC(=N2)C3=C(C=CC=C3Cl)O
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
