3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-4.6878 4.0089 -0.4544 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.0553 1.3312 -0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 -0.0147 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 0.1657 0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3697 1.0638 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 -1.2181 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 1.3690 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8794 -0.9131 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -0.3062 0.6205 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8608 0.4576 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6402 0.7818 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 -1.6853 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8084 1.0805 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6493 1.0352 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 1.5259 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9345 -1.8450 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8119 -2.7903 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5922 2.0325 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5170 2.5231 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 -3.1095 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 -4.0549 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5260 2.7764 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -4.2144 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 1.9888 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 0.7961 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6974 -1.6245 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -1.9992 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 1.7770 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2083 2.1526 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4853 -1.8271 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 -0.6487 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 -0.3257 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 1.0882 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3375 -0.4683 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9808 0.4051 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4328 2.0343 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 0.4622 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8113 1.3444 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1917 -1.0186 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 -2.6839 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3729 2.2189 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4552 3.0930 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 -3.2350 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 -4.9148 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4630 -5.1990 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6434 1.7208 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 46 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanol
4.2 InChl
InChI=1S/C19H23ClN2O/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,19,23H,10-15H2/t19-/m1/s1
4.3 InChlKey
ZJQSBXXYLQGZBR-LJQANCHMSA-N
4.4 Canonical SMILES
C1CN(CCN1CCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
C1CN(CCN1CCO)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)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
