3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
0.0541 1.3873 1.1562 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 -1.2042 0.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -0.2787 0.7404 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6132 -0.4333 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -1.5790 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 0.9034 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -1.5827 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 0.8476 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 1.5117 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7527 -0.2191 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 0.3804 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7421 2.8910 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 1.4953 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9103 0.2941 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1525 -0.5012 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 -0.7352 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 -1.5302 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9418 -1.6473 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3767 -0.6159 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1287 -0.3955 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -1.4699 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1237 -2.5359 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6763 1.6977 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 1.1531 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 -2.3812 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4207 -1.7846 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7434 0.6853 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 1.8084 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 3.0442 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 3.0057 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0171 3.7113 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 2.3042 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 1.6604 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 0.5579 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8621 0.9934 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5209 -0.4531 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 -0.8261 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1650 -2.2404 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6741 -2.4485 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-(2-phenylpropan-2-yl) piperidine-1-carbothioate
4.2 InChl
InChI=1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
4.3 InChlKey
BWUPSGJXXPATLU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=CC=C1)SC(=O)N2CCCCC2
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
