3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-2.1010 -2.0196 -1.1703 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.1530 -3.8088 -0.6755 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8018 0.1231 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5149 1.4438 1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 -0.8000 1.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 2.6151 -1.0524 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7911 -0.6735 -0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4453 -0.3703 -1.1428 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3503 4.6167 -0.5568 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1318 0.6319 0.0517 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5571 0.3429 1.6719 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3227 1.6109 1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0858 1.5182 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 -0.5067 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0714 0.4495 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0241 -0.5861 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8365 -0.0912 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4317 -1.0706 -1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2156 -0.5920 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7335 -1.7329 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4505 -0.3058 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4675 -0.7056 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8380 -0.7686 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8244 2.5789 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4162 3.8473 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6701 -2.7534 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3872 -1.3263 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6157 -1.7326 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9995 0.2896 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2962 -1.7642 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 0.2580 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9968 -2.5501 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 3.8322 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9896 -0.5095 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5773 1.7211 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 2.5103 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0624 1.9740 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 0.9558 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1047 0.7062 2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 1.2409 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8930 0.4549 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3063 -1.1920 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6841 -0.3698 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8062 1.0038 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5110 -2.1523 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6214 -0.8947 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9848 -0.0631 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3192 -1.6593 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 0.6410 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3686 -0.7228 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3467 1.7059 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3988 4.1352 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -2.5248 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 1.1081 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3675 -3.7086 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4182 -1.1529 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 -2.5666 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 1.0362 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 4.2086 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 32 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 50 1 0 0 0 0
9 25 2 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 26 1 0 0 0 0
21 27 2 0 0 0 0
21 49 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 30 2 0 0 0 0
23 31 1 0 0 0 0
24 33 2 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 32 2 0 0 0 0
26 55 1 0 0 0 0
27 32 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
4.2 InChl
InChI=1S/C24H26Cl2N4O3/c25-18-1-6-22(23(26)13-18)24(16-29-10-7-28-17-29)32-15-21(33-24)14-31-20-4-2-19(3-5-20)30-11-8-27-9-12-30/h1-7,10,13,17,21,27H,8-9,11-12,14-16H2/t21-,24-/m0/s1
4.3 InChlKey
LOUXSEJZCPKWAX-URXFXBBRSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
4.5 lsomeric SMILES
C1CN(CCN1)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
