3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-4.4902 4.3615 0.3864 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5181 1.4124 0.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5237 0.5741 -1.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 -0.1655 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -0.1907 0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 -1.4268 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 0.8917 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8346 -0.3360 -0.5919 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5577 -1.2490 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 1.0703 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 0.8497 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 -1.6578 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 -0.0196 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 1.2105 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 1.5754 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2573 -2.7889 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 -1.7389 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5744 0.6797 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 2.2968 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 2.6620 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 -4.0007 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9810 -2.9509 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4456 3.0226 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 -4.0818 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 -1.8020 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6979 -2.2009 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 1.8583 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 0.6581 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 -0.3614 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 -1.0234 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 -2.2009 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 1.8444 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4281 1.4416 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0959 -0.9873 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5348 0.5423 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 0.6526 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 1.3121 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 -2.7421 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 -0.8919 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 2.5660 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4155 3.2158 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 -4.8806 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6483 -3.0159 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2111 -5.0255 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1347 1.8471 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 45 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 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 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid
4.2 InChl
InChI=1S/C19H21ClN2O2/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24/h1-9,19H,10-14H2,(H,23,24)
4.3 InChlKey
NBQBQRKLQXVPIS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
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
