3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-2.4505 4.2747 -1.6944 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 -1.1254 -0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5516 1.9789 0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1029 0.4377 -0.8423 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8020 1.9926 -1.0305 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 -2.6067 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 -2.2077 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2822 -0.5188 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 -1.7969 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0443 -0.8915 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 -3.1510 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 -1.4621 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7246 0.8511 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 -2.7783 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 -2.0805 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 -0.7682 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -0.3067 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 -1.3353 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 -0.0233 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 1.7923 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4666 1.2302 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 3.1127 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 2.5506 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5811 3.4919 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 -2.1614 -1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7830 1.5010 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9292 -3.6678 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 -2.5247 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4348 -0.1556 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0610 -4.1798 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1906 -3.5668 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 -2.8799 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0312 -0.5374 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8852 -1.5673 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 0.7564 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 1.4988 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7203 0.5090 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 2.8457 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 4.5171 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 0.1755 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9624 -1.7174 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2989 -2.9608 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5017 -2.5373 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9959 1.6004 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3861 2.7635 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 26 2 0 0 0 0
4 17 1 0 0 0 0
4 26 1 0 0 0 0
4 40 1 0 0 0 0
5 26 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 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 12 2 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]phenyl]urea
4.2 InChl
InChI=1S/C21H19ClN2O2/c1-26-20-10-7-15(12-19(20)16-3-2-4-17(22)13-16)11-14-5-8-18(9-6-14)24-21(23)25/h2-10,12-13H,11H2,1H3,(H3,23,24,25)
4.3 InChlKey
RJJLUTWHJUDZFP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2=CC=C(C=C2)NC(=O)N)C3=CC(=CC=C3)Cl
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
