3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.9615 4.0983 0.0280 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 2.1836 0.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 -3.2842 -0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2714 1.3831 -0.4021 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 -0.9719 -0.5668 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8399 -1.1422 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6769 -1.6128 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 -0.7867 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 -0.4952 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6390 0.0800 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 0.1851 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5307 0.7497 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 0.9870 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 1.5355 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9865 1.6559 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 2.4740 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 0.0834 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 1.5085 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1124 0.0842 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1068 -1.1613 2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 -2.1648 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -2.3122 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6968 -3.0772 -2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3162 -1.9241 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5016 -0.2672 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 -1.9279 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0156 -2.4882 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9234 -1.7090 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6448 -0.2803 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8680 0.2651 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 -0.9135 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3055 0.6573 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 1.0955 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 2.2717 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 2.5134 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 0.8159 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 1.2649 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0430 0.9722 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9984 -1.2346 3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -3.2909 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8104 -2.5907 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 -4.0566 -2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 -2.4973 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 17 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 34 1 0 0 0 0
17 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxypyridin-2-yl)-N-methylcarbamothioate
4.2 InChl
InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3
4.3 InChlKey
VPHPQNGOVQYUMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C1=NC(=CC=C1)OC)C(=S)OC2=CC3=C(CCCC3)C=C2
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
