3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
1.6092 -2.2632 0.1607 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 -1.9058 0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6937 -0.0251 -0.8533 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 -3.6710 0.1856 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 1.1779 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0959 0.2517 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 2.5453 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 -1.2320 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 -1.0980 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4895 -0.5623 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 -0.1428 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0927 -2.4427 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5234 3.4669 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 0.2240 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0037 1.0152 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5669 0.1923 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1735 1.7748 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 0.9519 1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 1.7431 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4856 0.7079 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7024 1.3107 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 0.7046 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6526 -0.6917 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 3.0125 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 2.4335 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0422 0.5925 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0987 0.8996 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5910 3.6347 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 4.4381 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4009 3.0425 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 1.0507 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3474 -0.4084 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 -4.5114 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 -3.8080 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 2.3906 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 0.9292 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9507 2.3347 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 9 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 26 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-butyl-5-phenylthiophene-3-carboxamide
4.2 InChl
InChI=1S/C15H18N2OS/c1-2-3-9-17-15(18)12-10-13(19-14(12)16)11-7-5-4-6-8-11/h4-8,10H,2-3,9,16H2,1H3,(H,17,18)
4.3 InChlKey
QWWMJRJCSZMXHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCNC(=O)C1=C(SC(=C1)C2=CC=CC=C2)N
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
