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
1.6531 1.9034 0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5764 -1.8099 -0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 -1.7583 0.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6285 0.3432 -0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5972 -0.9479 -0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 0.7425 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 1.5201 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8726 1.9721 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 -0.1078 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 2.3641 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0701 0.2842 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 0.9714 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2230 -0.8495 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 0.2088 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6944 0.8259 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -0.8927 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 -0.7313 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6871 -0.1141 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3878 -2.1261 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3143 0.1252 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6442 -1.9232 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5663 2.6369 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6417 -1.0744 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 3.3279 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 -0.3821 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 1.0274 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 0.3318 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 1.4314 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4716 -1.3315 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4911 -0.1878 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7921 -2.5518 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2064 -1.8263 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7802 -2.8809 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3691 -0.1381 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 0.2827 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2483 1.0434 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3219 -2.6981 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 -2.2572 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2235 -0.9959 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 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
3-[4-(4-methoxyphenoxy)phenyl]-1,1-dimethylurea
4.2 InChl
InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-4-6-14(7-5-12)21-15-10-8-13(20-3)9-11-15/h4-11H,1-3H3,(H,17,19)
4.3 InChlKey
AMVYOVYGIJXTQB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=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
