3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-9.8137 0.7487 0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3710 -0.9374 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0001 0.9094 -0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 -0.4483 0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 -0.0427 0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1207 -1.2371 0.1851 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0250 0.8169 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3464 -1.5012 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4450 0.6061 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 -0.9039 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 -0.6442 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6671 0.1544 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 0.4338 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 -1.9289 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3859 0.4140 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4050 0.1037 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 0.2379 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8795 -2.1246 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7666 0.6119 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7857 0.3017 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -1.0412 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4665 0.5558 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1338 -0.2943 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4667 0.6776 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4667 -0.0806 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9975 0.5115 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9691 0.1364 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0895 1.3667 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0612 0.9915 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6213 1.6067 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 1.5216 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 1.2645 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5749 -2.1708 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 -2.1001 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -0.0142 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8491 1.5878 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 -0.3187 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 -1.7346 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 1.4422 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 -2.7942 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8746 0.4519 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9042 -0.0791 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 1.1230 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 -3.1263 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2922 0.8066 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2667 0.2475 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4313 -2.1945 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3767 -0.3197 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5330 0.8539 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1196 1.4659 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5836 0.3240 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5331 -0.3428 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5257 1.8456 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4753 1.1784 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4716 2.2725 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 23 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 47 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 18 2 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 20 2 0 0 0 0
16 42 1 0 0 0 0
17 21 2 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
4.2 InChl
InChI=1S/C24H25N3O3/c1-29-22-13-11-21(12-14-22)27-17-15-26(16-18-27)20-9-7-19(8-10-20)25-24(28)30-23-5-3-2-4-6-23/h2-14H,15-18H2,1H3,(H,25,28)
4.3 InChlKey
NTGBUUXKGAZMSE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)NC(=O)OC4=CC=CC=C4
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
