3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 0 0 0 0 0 0999 V2000
-6.7939 -0.9781 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7971 0.9781 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8215 1.1576 -0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8256 -1.1577 -0.3977 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6682 -0.0446 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6718 0.0437 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1020 0.1140 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1000 -0.1137 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9141 -0.3471 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 0.3479 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0966 -0.5768 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1002 0.5772 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1096 0.7303 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1135 -0.7299 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 -1.2516 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 1.2510 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8538 1.0101 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8522 -1.0107 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7096 -1.4038 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 1.4028 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 0.8578 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 -0.8590 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 -0.5083 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4473 0.5064 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2298 -1.3155 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2329 1.3164 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3421 1.3769 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3463 -1.3761 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4511 -0.6561 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4545 0.6575 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5088 0.6632 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5128 -0.6619 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6960 -2.0964 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6930 2.0964 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2783 1.9581 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2763 -1.9590 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2790 -2.3497 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 2.3505 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 1.6968 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 -1.7005 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 -1.5425 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.5390 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1742 -2.3352 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1770 2.3362 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3987 2.3987 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4032 -2.3979 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3757 -1.1798 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3789 1.1816 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4760 1.1440 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4802 -1.1423 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 7 2 0 0 0 0
3 13 1 0 0 0 0
4 8 2 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 2 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 16 2 0 0 0 0
6 18 1 0 0 0 0
9 19 2 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
10 20 2 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 2 0 0 0 0
12 14 1 0 0 0 0
12 26 2 0 0 0 0
13 27 2 0 0 0 0
14 28 2 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 29 1 0 0 0 0
25 43 1 0 0 0 0
26 30 1 0 0 0 0
26 44 1 0 0 0 0
27 31 1 0 0 0 0
27 45 1 0 0 0 0
28 32 1 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
4.2 InChl
InChI=1S/C28H18N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H/b10-9+
4.3 InChlKey
ORACIQIJMCYPHQ-MDZDMXLPSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C5=NC6=CC=CC=C6O5
4.5 lsomeric SMILES
C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)C5=NC6=CC=CC=C6O5
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
