3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-0.4110 -3.0661 0.0366 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 2.2040 -1.0633 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4089 -1.0454 -0.1925 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 -1.8837 -0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2350 0.4487 -0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -0.2395 -0.6157 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8671 0.0659 0.5032 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4816 0.5919 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 0.5802 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9653 1.9506 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6493 -0.8002 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -0.4313 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2484 0.2574 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 -1.6628 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 0.5983 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 0.7189 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0733 -0.0132 1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 0.9097 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4511 0.1775 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0043 0.6390 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7856 -0.1703 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9811 0.3590 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4717 0.8087 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 1.3460 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7116 2.7370 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5141 2.2062 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0526 1.9430 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 0.9626 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6510 -0.3733 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 1.2738 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0935 -0.0331 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0771 0.7886 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 11 1 0 0 0 0
4 14 2 0 0 0 0
5 11 2 0 0 0 0
5 15 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 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
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-phenyldiazene
4.2 InChl
InChI=1S/C13H12Cl2N4S/c1-2-8-20-13-16-11(14)10(12(15)17-13)19-18-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
4.3 InChlKey
CHMWELOETJHCTM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCSC1=NC(=C(C(=N1)Cl)N=NC2=CC=CC=C2)Cl
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
