3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
0.7475 0.5068 -1.0790 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 -1.6466 -2.3906 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3579 -0.8591 -0.8065 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.8354 2.9901 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 -0.1242 0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 -2.0009 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3288 1.2250 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 -0.2205 0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5990 -0.6553 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8233 0.2476 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3950 1.7026 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 2.1271 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1662 -0.5783 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 1.7784 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0896 0.8114 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 0.9838 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 -2.9376 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7178 1.7588 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -3.5278 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5248 2.9733 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 -4.5548 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7338 -0.8110 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0592 -0.6263 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 -1.6944 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4228 -0.0517 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4616 0.1344 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2781 2.3503 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 1.8288 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0205 2.1291 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1373 3.1535 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 -0.2997 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 -1.6557 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 -0.0633 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 -0.1027 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8694 1.3018 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 1.6284 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 0.6137 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0919 -2.4496 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 -3.7264 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3337 1.0998 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 2.0721 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2284 -2.7242 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 -3.9874 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 3.6640 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8902 3.5109 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3905 2.6791 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2945 -4.9633 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4288 -5.3850 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6570 -4.1035 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 15 1 0 0 0 0
2 3 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 14 2 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-dipropoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone
4.2 InChl
InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3
4.3 InChlKey
UNLYSVIDNRIVFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C
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
