3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
1.2153 -0.3573 0.9034 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 0.4714 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9302 0.6841 1.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2307 -0.4746 -1.3600 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 0.1386 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 -0.8639 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 -0.2269 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 -0.5659 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 -2.2075 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 -0.1039 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4933 -0.1765 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 1.4958 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5433 -1.5840 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1929 0.7756 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5534 -2.5667 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5088 2.4785 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8432 2.1190 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 0.1793 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6957 0.0478 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7918 0.4005 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8412 0.3366 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4622 -2.9886 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4907 1.8249 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5684 -1.9244 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8248 -3.6133 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 3.5247 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6082 2.8906 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 0.2252 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7452 0.0008 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7787 0.5119 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6139 -0.3526 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6622 0.8093 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 31 1 0 0 0 0
3 20 1 0 0 0 0
3 32 1 0 0 0 0
4 8 2 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
21 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol
4.2 InChl
InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H
4.3 InChlKey
JHOZVRGNIYFYHE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=CC=C2O)C(=C1)C3=NC4=C(O3)C=C(C=C4)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
