3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
3.5470 0.0359 -1.5857 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 0.3410 1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 -0.6461 0.1253 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1320 0.2577 -0.4983 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0933 0.0700 0.9590 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2305 0.4818 -0.2823 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8281 1.8351 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2456 2.0060 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 -0.4988 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 0.8154 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 -1.9380 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 0.3513 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 -3.0911 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5132 0.1282 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8918 -0.0920 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4570 -0.0565 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 0.4748 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1974 2.6511 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8448 1.9383 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 2.0884 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6821 2.9338 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -1.2856 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 -0.5608 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2431 0.8203 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0945 0.9021 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4372 -1.9920 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 -2.0858 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6507 -2.9839 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3167 -3.2110 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8402 -4.0296 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 0.2801 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -0.1845 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 -0.1194 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 14 2 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 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
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-N-(1,3-thiazol-2-yl)piperidine-2-carboxamide
4.2 InChl
InChI=1S/C11H17N3OS/c1-2-14-7-4-3-5-9(14)10(15)13-11-12-6-8-16-11/h6,8-9H,2-5,7H2,1H3,(H,12,13,15)
4.3 InChlKey
HNWVOYCRTPBSPN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCCCC1C(=O)NC2=NC=CS2
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
