3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-3.4456 -2.0696 -1.1232 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.4219 -4.0929 -0.7893 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 0.1198 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1228 1.3762 1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 -0.6592 1.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3407 -0.3416 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8066 -0.3195 -2.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3577 -0.3366 0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1285 -0.2396 -0.6255 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7095 2.5591 -1.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 4.6085 -0.6547 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6536 0.5569 -0.0151 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1370 0.3852 1.6756 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9736 1.6203 1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5978 1.4138 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 -0.6335 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6709 0.5714 2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7922 -0.9051 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3536 0.3462 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0447 -0.1956 -1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7463 -0.2385 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0249 -0.4173 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 -1.8519 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9302 -0.4891 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 -0.5804 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 0.5747 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2002 -1.4943 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 2.5792 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0689 3.7879 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4577 -0.2997 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 0.4943 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 -1.5748 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9874 -2.9211 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8088 -1.5582 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3373 -2.7742 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9884 3.8613 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7279 -0.4116 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5540 -0.4502 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 -0.4742 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 1.7437 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 2.5370 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5857 1.8158 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2300 0.8454 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2776 1.3635 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 0.8598 3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 -0.7980 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 -1.9745 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3520 1.4160 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 0.2396 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 0.8636 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3734 -0.6393 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7810 -1.2825 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4858 0.3187 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3286 0.4498 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0207 1.4311 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 -2.2941 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8468 1.7207 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0781 4.0354 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 1.2755 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 -2.4152 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 -3.8702 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8586 -1.4286 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9984 4.2837 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9998 0.4692 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9106 -1.3174 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2799 -1.3159 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3674 0.4408 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6217 -0.5040 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 35 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 17 1 0 0 0 0
5 25 1 0 0 0 0
6 30 1 0 0 0 0
6 37 1 0 0 0 0
7 30 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 29 2 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 33 1 0 0 0 0
24 34 2 0 0 0 0
24 54 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 31 1 0 0 0 0
26 55 1 0 0 0 0
27 32 2 0 0 0 0
27 56 1 0 0 0 0
28 36 2 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
36 63 1 0 0 0 0
37 38 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C27H30Cl2N4O5/c1-2-35-26(34)33-13-11-32(12-14-33)21-4-6-22(7-5-21)36-16-23-17-37-27(38-23,18-31-10-9-30-19-31)24-8-3-20(28)15-25(24)29/h3-10,15,19,23H,2,11-14,16-18H2,1H3/t23-,27-/m0/s1
4.3 InChlKey
VEVFSWCSRVJBSM-HOFKKMOUSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
4.5 lsomeric SMILES
CCOC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
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
