3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-2.6866 -2.2237 -2.5076 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 0.3473 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9624 -0.9374 -0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2160 0.7795 0.9275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 0.3300 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 0.6630 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 -0.8246 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2900 1.5225 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4383 -0.5305 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1161 1.8173 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 0.0490 -0.4637 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3417 0.9442 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 -1.2753 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 1.1966 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 0.0280 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9902 -2.3454 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9978 -1.4038 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2176 1.4229 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9926 2.0222 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4933 -3.5441 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5009 -2.6026 1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1044 2.4752 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8794 3.0744 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7486 -3.6727 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9353 3.3009 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6588 -0.4916 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0008 -0.1212 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0958 -1.0974 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3140 -1.7071 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 2.4286 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2344 1.3832 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 -1.4116 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3976 -0.4064 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0601 2.0929 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 2.6841 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0958 0.0133 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 0.8796 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 1.9745 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3654 0.1660 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1569 -1.0239 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8024 -0.5926 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3619 0.7871 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 1.8631 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6915 -4.3875 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6969 -2.7040 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9268 2.6512 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 3.7142 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1396 -4.6063 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 4.1193 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4484 -1.5351 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6916 -0.3590 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8501 -0.7175 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 27 1 0 0 0 0
3 52 1 0 0 0 0
4 27 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
4.2 InChl
InChI=1S/C21H25ClN2O3/c22-19-9-5-4-8-18(19)21(17-6-2-1-3-7-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
4.3 InChlKey
AMWZYEYIOPBLEO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=CC=C3Cl
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
