3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-0.6083 0.2970 -0.2371 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9073 -1.7905 0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0889 0.1434 -0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4169 -0.4567 -0.3077 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0661 1.5706 -0.6803 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7138 -1.0491 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 2.3917 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 -1.5404 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6473 1.7659 -2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 -0.5926 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 -1.6892 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 2.2666 1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7973 -1.0060 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2163 -0.5094 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 -0.5698 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7950 0.0039 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2465 -0.1088 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 0.4649 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8367 0.4085 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1958 0.2766 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 1.9966 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 -0.2593 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9728 -1.7979 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 2.1311 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 3.4508 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1395 -1.1743 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 -2.4362 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 -1.8532 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 1.1429 -2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 1.5384 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5274 2.8096 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1645 -2.5968 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8756 -0.9934 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2923 -1.9727 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 2.7126 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 1.2366 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9761 2.8081 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6775 -1.8325 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 -1.4156 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4805 -0.9698 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2390 0.0538 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8114 -0.1523 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5706 0.8680 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8613 0.7677 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-benzyl N,N-di(butan-2-yl)carbamothioate
4.2 InChl
InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3
4.3 InChlKey
PHSUVQBHRAWOQD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)N(C(C)CC)C(=O)SCC1=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
