3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-1.3146 -1.8645 0.7050 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6314 -2.2161 0.0783 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 0.2630 2.5129 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 0.2258 -0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4960 0.0797 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6061 1.4580 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 -0.3557 -1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -0.3531 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 2.6843 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8974 -1.3187 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 -0.8129 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 0.3261 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 -1.2150 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 -0.7266 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 1.5954 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5722 0.5415 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8106 1.6888 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3706 1.4461 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1492 1.5134 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 0.4528 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 -0.8684 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9591 2.7379 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 2.6766 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 3.5952 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 -2.1448 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8643 -0.8130 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 -1.7428 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5929 -1.6180 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 2.4980 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6329 0.6306 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2791 2.6666 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 8 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate
4.2 InChl
InChI=1S/C12H14N2S3/c1-3-14(4-2)12(15)17-11-13-9-7-5-6-8-10(9)16-11/h5-8H,3-4H2,1-2H3
4.3 InChlKey
LFMQNMXVVXHZCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C(=S)SC1=NC2=CC=CC=C2S1
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
