3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
2.8257 -1.2927 -2.5171 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 0.9482 2.0278 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1638 0.7916 1.1579 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6913 -0.4269 -0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 0.7484 -1.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2415 3.3822 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 -0.7998 -0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1784 1.3232 -0.2331 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 -1.1378 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 -1.8270 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1838 -1.8055 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 -1.6860 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3084 0.4429 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9311 -2.1414 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 -0.1432 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0538 -0.4962 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1772 0.4991 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3519 -0.2068 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 0.7886 1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 0.4356 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 2.6035 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -1.8311 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9386 -0.2700 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2206 -1.7139 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6623 -2.8175 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8128 -1.1497 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 -2.7250 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 -2.4950 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 -1.7691 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3490 -2.8283 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1335 -1.2367 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8882 -2.6188 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6874 1.0290 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 -0.4819 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6411 1.2893 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 2.8820 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 20 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 2 0 0 0 0
6 21 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide
4.2 InChl
InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20)
4.3 InChlKey
RHDVQZWCBQXOJW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)NC=O
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
