3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 0 0 0 0 0 0999 V2000
-6.7776 -1.1014 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7652 1.1090 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8286 1.0331 -0.3846 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8452 -1.0276 -0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1119 0.5922 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1224 -0.5685 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0846 -0.7142 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0774 0.7393 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 -0.1446 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 0.1219 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0977 -0.0023 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0945 -0.0004 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -0.4199 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8776 0.3578 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5103 0.4994 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5194 -0.4426 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3515 1.2252 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3706 -1.1853 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2096 -1.4648 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1920 1.5063 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 -1.3448 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 1.3160 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8607 0.9191 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 -0.9538 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4381 -0.8186 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4292 0.8762 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 -1.4814 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6648 1.4338 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4726 0.7825 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 -0.8361 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 -0.5605 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4285 0.4807 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8460 1.1458 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8637 -1.0714 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4051 2.2475 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4382 -2.2070 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1427 -2.4832 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1113 2.5255 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6657 -2.1960 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 2.1770 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 1.8618 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3181 -1.8925 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3501 -1.3624 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3339 1.4346 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 -2.4261 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 2.3718 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8979 1.6331 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 -1.6932 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0776 -1.5843 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 1.5056 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8163 1.9222 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5998 0.4144 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1647 1.6022 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2671 -0.8355 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5638 -0.7113 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8092 -2.1603 -0.0878 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 5 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 12 2 0 0 0 0
5 7 2 0 0 0 0
5 17 1 0 0 0 0
6 8 2 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 2 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 22 2 0 0 0 0
10 24 1 0 0 0 0
13 27 2 0 0 0 0
13 29 1 0 0 0 0
13 31 1 0 0 0 0
14 28 2 0 0 0 0
14 30 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 25 2 0 0 0 0
19 37 1 0 0 0 0
20 26 2 0 0 0 0
20 38 1 0 0 0 0
21 27 1 0 0 0 0
21 39 1 0 0 0 0
22 28 1 0 0 0 0
22 40 1 0 0 0 0
23 29 2 0 0 0 0
23 41 1 0 0 0 0
24 30 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
31 32 2 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-2-[4-[(E)-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
4.2 InChl
InChI=1S/C30H22N2O2/c1-19-3-15-27-25(17-19)31-29(33-27)23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)30-32-26-18-20(2)4-16-28(26)34-30/h3-18H,1-2H3/b6-5+
4.3 InChlKey
OKEZAUMKBWTTCR-AATRIKPKSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C5=NC6=C(O5)C=CC(=C6)C
4.5 lsomeric SMILES
CC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)C5=NC6=C(O5)C=CC(=C6)C
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
