3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
5.4321 -0.5184 -0.3672 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 1.5665 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3221 -1.7822 -1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3388 0.5114 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 -0.6791 -0.1861 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8265 0.1622 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 -0.1173 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 1.2573 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8992 -0.8735 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 -0.6905 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 0.3980 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 0.3568 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 1.5457 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 2.1334 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -0.7588 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 0.4801 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7896 -0.7826 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 1.6164 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2836 -1.4777 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1006 1.6587 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -1.9376 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2612 0.5038 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3432 -1.8955 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9975 -0.6771 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8634 0.0647 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1594 -1.5663 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 -1.7644 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 2.1967 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 3.2016 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -1.7367 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 2.5575 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5502 -1.6909 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0360 -0.7970 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3377 -2.4144 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5913 2.6221 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 -2.9014 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7937 1.4448 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9172 -2.8144 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0823 -0.6450 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 14 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethylsulfonyl-2-naphthalen-2-yl-1,3-benzoxazole
4.2 InChl
InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3
4.3 InChlKey
KSGCNXAZROJSNW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)C1=CC2=C(C=C1)OC(=N2)C3=CC4=CC=CC=C4C=C3
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
