3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-0.0466 3.4344 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8702 -1.1525 0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8589 -1.1603 -0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 0.9850 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 0.9560 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 -0.4342 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6465 -0.4401 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 1.7255 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8617 0.6294 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8533 0.6269 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 0.6312 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 0.6276 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0626 -0.0802 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 -0.0846 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 -0.0784 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 -0.0839 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8258 -0.9897 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1842 -2.0524 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8147 -0.9986 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1715 -2.0613 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4088 0.8966 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 0.8990 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3886 0.9042 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3736 0.9046 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5026 -0.3519 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4924 -0.3568 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4915 -0.3276 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4815 -0.3342 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 -1.5736 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8220 -1.3343 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9302 0.0626 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9648 -2.7655 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3110 -2.6451 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 -1.4957 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9208 0.0535 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5138 -1.5819 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8104 -1.3448 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5396 -1.5055 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9510 -2.7755 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2974 -2.6527 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
5 12 1 0 0 0 0
6 13 2 0 0 0 0
6 15 1 0 0 0 0
7 14 2 0 0 0 0
7 16 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis[4-(dimethylamino)phenyl]methanethione
4.2 InChl
InChI=1S/C17H20N2S/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
4.3 InChlKey
KFUJUTFTRXYQMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C(=S)C2=CC=C(C=C2)N(C)C
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
