3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
6.0685 -0.2593 -0.3632 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3776 2.9220 -0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 1.2635 0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4604 -1.5443 0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6056 -3.3242 -0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 -0.8161 0.2983 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0078 1.4626 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1963 -0.4322 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 -0.0333 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 -0.4538 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1867 -1.0046 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 1.3169 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 1.6609 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 0.7138 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5061 -0.6295 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7547 2.6625 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 -2.2553 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 -2.4151 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4621 0.1400 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5926 -1.6255 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 2.6508 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 -1.3881 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 0.2795 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6823 -1.1781 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 0.5065 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 2.0757 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3930 3.0359 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 3.2074 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0257 -2.7602 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7365 -2.5325 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 -2.6113 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2192 -2.6668 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 1.6400 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 -0.9322 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9921 -2.6419 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 -1.4255 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 3.4679 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 2.9093 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5464 2.4665 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 18 2 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
20 34 1 0 0 0 0
20 35 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
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(6-formyl-7-methoxy-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea
4.2 InChl
InChI=1S/C14H18N2O4S/c1-15-14(21)16(2)5-4-9-6-11-13(20-8-19-11)12(18-3)10(9)7-17/h6-7H,4-5,8H2,1-3H3,(H,15,21)
4.3 InChlKey
UOBAIGLLODEIRY-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=S)N(C)CCC1=CC2=C(C(=C1C=O)OC)OCO2
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
