3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
4.2483 1.0164 0.0781 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8306 -1.2890 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5888 1.1386 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 2.0886 -0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5885 -0.4873 -0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8070 -0.3636 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4262 0.6855 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 -0.4211 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 -0.2528 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4736 -1.1887 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 0.2384 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9532 0.7092 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 -0.0106 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1950 -0.7213 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 -1.9102 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7919 -1.6534 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5375 1.7205 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 0.7007 1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1011 -0.1305 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2291 -1.3506 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0318 1.6793 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1087 0.4707 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 0.9823 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2763 0.9567 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3502 -0.2854 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 0.7049 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 -2.6313 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 -2.1954 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1826 2.7314 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 1.4795 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6300 1.7217 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1816 -1.3091 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9061 1.5704 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4358 0.5597 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -0.1825 1.9610 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 5 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 23 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-butyl-1-benzofuran-5-yl)methanesulfonamide
4.2 InChl
InChI=1S/C13H17NO3S/c1-3-4-5-12-9-10-8-11(14-18(2,15)16)6-7-13(10)17-12/h6-9,14H,3-5H2,1-2H3
4.3 InChlKey
HACDESLXZXBASP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=CC2=C(O1)C=CC(=C2)NS(=O)(=O)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
