3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 47 0 0 0 0 0 0 0999 V2000
3.4801 0.4183 -1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4806 0.4182 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5847 0.4307 1.2607 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 0.4311 -1.2602 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7060 -0.9173 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 -0.9171 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 0.3078 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3912 0.3079 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6944 1.5154 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 1.5155 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8355 0.3864 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 0.3866 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 -2.1423 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3915 -2.1420 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6940 -3.3499 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 -3.3499 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 0.4904 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7956 0.4904 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 0.4980 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8548 0.4983 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9000 0.5479 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9008 0.5477 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1093 0.5683 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1085 0.5687 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1433 0.6176 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1437 0.6175 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2485 0.6278 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2480 0.6278 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 2.4674 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2192 2.4676 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 -2.1930 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4753 -2.1923 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2356 -4.2907 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2363 -4.2906 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8077 0.5396 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8093 0.5392 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2025 0.5769 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2011 0.5774 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0476 0.6650 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0484 0.6647 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2315 0.6828 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2308 0.6829 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 11 2 0 0 0 0
3 19 1 0 0 0 0
4 12 2 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 2 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 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
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 35 1 0 0 0 0
22 26 1 0 0 0 0
22 36 1 0 0 0 0
23 27 1 0 0 0 0
23 37 1 0 0 0 0
24 28 1 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
26 28 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
4.2 InChl
InChI=1S/C24H14N2O2/c1-2-8-16-15(7-1)17(23-25-19-9-3-5-11-21(19)27-23)13-14-18(16)24-26-20-10-4-6-12-22(20)28-24/h1-14H
4.3 InChlKey
WFYSPVCBIJCZPX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC=C2C3=NC4=CC=CC=C4O3)C5=NC6=CC=CC=C6O5
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
