3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
4.6488 0.4869 0.7650 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 -0.8976 -2.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 0.7546 -0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1927 -0.6651 1.1524 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 1.6056 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 3.0939 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 2.5033 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 0.8480 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2201 -0.1635 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3533 -0.1136 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 -0.2712 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 -1.4874 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3829 -0.6408 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -0.0036 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2777 -2.0544 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0980 -1.0925 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6918 -0.7425 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5243 -0.1055 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 -0.4747 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1037 -0.5798 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 1.1454 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 3.6033 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2347 3.5492 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 2.6192 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 2.5999 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5525 0.6043 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 1.8815 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5231 -2.0696 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5626 -0.8744 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0426 0.2881 -2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 -3.1140 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9396 -1.2418 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 -1.0361 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 0.1069 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 9 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 20 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyano-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzamide
4.2 InChl
InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2
4.3 InChlKey
WYAGGMZTARRIDX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N(CC2=CC=CS2)C(=O)C3=CC=C(C=C3)C#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
