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
-0.4535 1.1763 1.3132 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8567 1.9010 -0.1055 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5980 2.5092 -0.2627 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 -0.2736 -2.1255 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 -0.1976 0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6262 -0.1555 -0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 -0.4686 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 -1.3965 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2287 -1.4068 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3232 0.4368 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 -0.7563 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3614 -1.6157 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6717 -2.6019 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4262 1.3742 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 1.0796 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 0.3956 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4795 0.3906 -0.3332 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3193 -1.3126 0.0469 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8407 -1.3481 0.7796 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2139 -2.2663 0.2352 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3153 -1.3545 -0.5512 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0660 -1.5363 -1.7595 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7505 -0.3668 1.5374 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6340 0.9671 1.5856 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0893 0.0851 -2.4047 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9339 -1.6346 -2.0342 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5245 -0.9513 -2.4050 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0924 -0.7747 2.9211 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4463 -1.7470 2.3454 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8876 -2.5162 2.6793 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8722 -2.5334 1.1336 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5878 -2.6860 -0.0674 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1286 -3.5255 -0.3096 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1753 0.8513 -0.1231 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0332 2.1978 -0.1243 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9339 1.8037 1.3494 H 1 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
M ISO 8 17 2 18 2 19 2 20 2 21 2 22 2 23 2 24 2
M ISO 8 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2
M ISO 4 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
bis(1,1,2,2,2-pentadeuterioethyl)carbamothioylsulfanyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate
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/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2
4.3 InChlKey
AUZONCFQVSMFAP-DEHFLJNXSA-N
4.4 Canonical SMILES
CCN(CC)C(=S)SSC(=S)N(CC)CC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N(C(=S)SSC(=S)N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
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
