3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-2.8686 -1.9996 -1.2348 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.8917 -3.9187 -1.0106 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 0.1125 0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4737 1.3697 1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3858 -0.7938 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5350 0.8158 -1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 -0.5179 0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7230 -0.3496 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 2.6276 -1.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 4.6461 -0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0207 0.5950 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5130 0.3041 1.6812 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3213 1.5464 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9417 1.5121 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9722 -0.5619 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 0.4396 2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6899 -1.7295 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 0.7774 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1801 -1.5201 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7608 0.6772 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 -0.5879 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5278 -1.7627 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3192 -0.3994 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 -0.7263 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0766 -0.1692 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 -1.6223 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 0.3772 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 2.6426 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3501 3.8517 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 -1.6914 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 0.3082 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4302 -2.8012 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2216 -1.4380 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7772 -2.6388 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2673 3.8986 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0049 -1.2735 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 -0.5714 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 1.6249 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 2.4656 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9187 1.9506 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 0.9799 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 0.6726 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6305 1.2538 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3544 -2.5762 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5349 -1.9893 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9028 1.5383 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9718 1.1037 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3513 -1.3577 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7323 -2.4185 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2612 1.6472 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3940 0.4041 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6965 0.5290 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 -2.3806 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 1.1835 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 1.7914 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 4.1067 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 -2.4968 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 1.0608 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0854 -3.7385 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2690 -1.2965 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2676 4.3018 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0420 -0.9498 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8549 -1.5046 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8407 -2.1650 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 34 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
6 25 2 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 29 2 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 38 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 22 2 0 0 0 0
15 23 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 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 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 26 2 0 0 0 0
21 27 1 0 0 0 0
22 32 1 0 0 0 0
23 33 2 0 0 0 0
23 52 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 36 1 0 0 0 0
26 30 1 0 0 0 0
26 53 1 0 0 0 0
27 31 2 0 0 0 0
27 54 1 0 0 0 0
28 35 2 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 34 2 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
4.2 InChl
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
4.3 InChlKey
XMAYWYJOQHXEEK-OZXSUGGESA-N
4.4 Canonical SMILES
CC(=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
CC(=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
