3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-2.4475 -2.8399 -1.2197 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8121 2.7793 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 -0.2724 1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 -2.0608 0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 -2.0809 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -0.6298 0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2320 2.4523 0.3312 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 -0.7398 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 -1.5692 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 0.6485 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 -1.3520 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 1.4246 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6072 -0.5758 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4777 -0.6743 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6155 0.8125 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 0.3860 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 -1.3624 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5533 -1.7194 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8036 -1.7936 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 0.1134 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 1.6906 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6341 1.1722 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9015 2.6788 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6712 3.5122 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6593 -2.4393 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 -1.0043 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 1.1339 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 -2.4328 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 -2.9471 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2374 -1.0535 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2743 1.3544 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0685 -2.9748 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7282 -2.0569 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1842 -0.8852 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9073 1.9512 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7049 1.0122 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 3.7127 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7243 3.2639 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 3.3888 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5496 4.5729 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 17 2 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 18 2 0 0 0 0
7 22 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
4.2 InChl
InChI=1S/C17H16N4O2S/c1-23-14-4-2-3-12(9-14)10-19-16(22)21-17-20-15(11-24-17)13-5-7-18-8-6-13/h2-9,11H,10H2,1H3,(H2,19,20,21,22)
4.3 InChlKey
BDCUKYUIVYKXCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)CNC(=O)NC2=NC(=CS2)C3=CC=NC=C3
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
