3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-2.7155 3.0615 -0.0661 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0677 0.6670 0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 1.0563 -0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 0.5442 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 -0.0852 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 -1.8164 -1.2107 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 0.2377 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9323 0.8245 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4283 -1.2396 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 2.1805 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 -1.8831 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8402 1.3722 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 -0.7948 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3621 1.3480 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3640 2.6717 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2220 -3.2682 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4349 1.7862 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2030 -3.9283 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1543 0.4294 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -3.1636 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 2.8750 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 -1.3525 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8008 -0.4637 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 -1.1774 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7386 -1.1876 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1925 -1.1238 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8583 1.0509 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9676 1.0208 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 2.4352 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 3.7427 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1462 -3.8322 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4569 2.1466 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 -5.0074 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9541 -0.3029 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2918 -3.6302 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 7 2 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 19 2 0 0 0 0
6 9 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(dipyridin-2-ylmethylideneamino)-1,1-dimethylthiourea
4.2 InChl
InChI=1S/C14H15N5S/c1-19(2)14(20)18-17-13(11-7-3-5-9-15-11)12-8-4-6-10-16-12/h3-10H,1-2H3,(H,18,20)
4.3 InChlKey
XOBIGRNRXCAMJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=S)NN=C(C1=CC=CC=N1)C2=CC=CC=N2
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
