3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-0.3661 -2.7472 -1.2888 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0127 -0.8859 -0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1777 1.8597 -0.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 0.2291 -0.2417 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4520 -2.2480 0.5483 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 -0.7919 0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5965 1.6766 -0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -0.4688 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1036 -0.8949 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1621 -1.6375 1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6892 1.0397 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0793 0.6367 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2080 -1.8790 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6060 -0.1168 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7344 1.9332 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7115 -0.8419 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9203 -0.1781 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 1.2500 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0031 1.1999 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8772 1.9139 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2135 -1.0270 -1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0552 1.9779 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 -0.0200 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 0.3142 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7717 -1.6473 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6627 -1.3219 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4635 -1.3222 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7950 -2.4165 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 -3.0312 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8312 0.9266 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4928 0.1529 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2648 -0.2357 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 -1.9211 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9098 2.7483 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 1.8152 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 2.9876 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1253 -1.6091 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3368 -0.0472 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 -1.5609 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3572 0.9891 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9483 2.5208 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5747 2.5405 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
4.2 InChl
InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
4.3 InChlKey
FZQXMGLQANXZRP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)NC(=S)NCCCN2C=CN=C2)OC
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
