3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
0.0001 0.5148 -0.0021 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 0.9984 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 0.9984 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 -1.1947 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5676 -1.1947 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4640 -0.0792 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4640 -0.0791 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0096 0.2610 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0096 0.2609 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1777 0.5008 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1795 0.5022 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7937 -1.6079 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1789 0.4998 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1783 0.5031 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7938 -1.6079 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0628 -0.7736 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0628 -0.7737 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6168 1.6051 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6169 1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7050 -0.4240 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3585 0.9192 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 0.9191 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 1.9709 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 1.9709 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 -0.3052 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5989 -0.3053 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2296 -0.6768 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 -0.6767 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 -1.9534 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 -1.9536 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2386 0.2255 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1282 1.5945 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7155 0.1210 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1304 1.5962 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2404 0.2267 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7185 0.1238 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8775 -1.7774 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3928 -2.1068 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3934 -2.1057 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2399 0.2246 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1295 1.5937 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7176 0.1194 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1292 1.5971 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2391 0.2276 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7162 0.1254 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8775 -1.7774 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3937 -2.1075 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3925 -2.1050 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3179 -1.8252 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3179 -1.8252 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3550 2.4036 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3551 2.4036 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 3.0070 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 3.0070 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 -2.8535 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 -2.8537 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 29 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 20 1 0 0 0 0
4 26 2 0 0 0 0
5 21 1 0 0 0 0
5 27 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 2 0 0 0 0
8 18 1 0 0 0 0
9 17 2 0 0 0 0
9 19 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 20 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
18 24 2 0 0 0 0
18 52 1 0 0 0 0
19 25 2 0 0 0 0
19 53 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
4.2 InChl
InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3
4.3 InChlKey
AIXZBGVLNVRQSS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C
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
