3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
0.4366 1.2142 1.2884 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 1.8943 -0.1414 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 2.5308 -0.3252 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 -0.3234 -2.1124 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 -0.1632 0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6357 -0.1810 -0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 -0.4383 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9367 -1.3544 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2272 -1.4485 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3346 0.4304 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 -0.8371 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4356 -1.5801 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6009 -2.6279 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3965 1.4063 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 1.1106 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4921 0.3674 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4470 0.4443 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3435 -1.2319 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 -1.3027 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 -2.2267 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -1.4253 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 -1.5701 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7966 -0.3597 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6350 0.9357 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9492 -1.7441 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -0.0477 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 -1.0318 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 -1.7229 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 -0.7335 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -2.4744 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5235 -2.6888 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 -2.5581 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 -3.5632 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 2.2202 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1487 0.9069 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 1.8475 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 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 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
4.2 InChl
InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
4.3 InChlKey
AUZONCFQVSMFAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C(=S)SSC(=S)N(CC)CC
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
