3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
3.5331 0.8089 -0.0620 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7310 -0.7077 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -1.5387 0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1588 0.2388 0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 -0.5170 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 0.4393 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 0.2346 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 -0.3313 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9584 -0.3066 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 -0.3288 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3115 1.0363 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 -1.2473 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3758 1.6802 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 -0.5726 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 1.4444 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0855 -0.8392 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4472 0.5067 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -1.1684 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2188 -1.1855 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 1.0792 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8564 1.0939 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7881 0.8893 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.8435 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2861 -0.9615 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 -0.9799 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 1.7931 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5586 -2.2963 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7999 2.1207 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4348 1.9059 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0635 2.1182 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1310 -1.6380 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0463 -0.3251 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8503 -0.3485 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8450 2.4912 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7763 -1.5694 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4201 0.8242 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 10 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 16 2 0 0 0 0
12 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 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-(4-phenoxybutyl) N,N-dimethylcarbamothioate
4.2 InChl
InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
4.3 InChlKey
HMIBKHHNXANVHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)SCCCCOC1=CC=CC=C1
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
