3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
0.0946 -3.4306 -0.1566 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 1.2869 0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3590 1.5625 -0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 -2.1921 -0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -0.7241 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1258 0.8926 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2950 -0.0812 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8692 0.3429 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3131 0.6162 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5356 0.4526 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 0.7891 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 -1.2414 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9538 -0.2186 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0953 0.9227 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4970 -0.6266 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0612 -0.0134 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 -1.5629 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5719 1.4606 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2323 -0.3808 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 0.9550 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 -0.8866 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0646 2.9816 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7417 1.1282 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 -2.0329 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3864 1.8557 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9151 1.1088 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5248 -0.2636 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0230 -1.0458 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0488 0.1772 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 -0.6138 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3609 -0.2598 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8543 1.4033 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3478 0.6126 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 1.8667 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4283 -0.8924 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1886 0.2389 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6143 -2.5267 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8168 2.3748 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 -0.9061 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5205 1.4863 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7115 -1.7594 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5081 -3.1395 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 -0.0466 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2353 3.2277 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8161 3.3147 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9270 3.5677 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8994 0.2871 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0542 0.8343 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4094 1.9320 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea
4.2 InChl
InChI=1S/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24)
4.3 InChlKey
JYCBKPOKWDDOOV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=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
