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
-4.1937 -5.1421 0.7067 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6532 0.3226 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8025 -1.3814 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2300 0.6184 0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 0.5533 -0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0699 0.9566 -0.4771 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 -0.5544 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2373 1.8280 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 -0.3188 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 2.0641 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 0.3284 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4220 1.1816 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 -1.0586 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0941 1.4211 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3494 0.0545 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4224 -2.0946 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3358 -1.2391 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1580 1.7299 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 2.0704 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 -3.3658 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8165 -2.5104 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0461 2.7314 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7681 3.0719 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 -3.5738 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8512 3.4024 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5669 -0.7089 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9301 -0.3866 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1508 -0.6897 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1948 -1.4970 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2135 1.8350 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8265 2.6982 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 -0.3520 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1156 -1.1709 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 2.9998 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 2.1939 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 0.3857 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 2.1261 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4357 1.2772 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -0.9084 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3842 -0.0242 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 -1.9455 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5058 -0.4488 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3189 1.2119 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 1.8198 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 -4.1844 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 -2.6593 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8898 2.9882 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6206 3.5900 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5436 4.1809 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6377 -0.7861 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2342 -1.6572 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7017 -1.1966 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 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 2 0 0 0 0
13 17 1 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 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 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-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
4.2 InChl
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1
4.3 InChlKey
ZKLPARSLTMPFCP-OAQYLSRUSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
C1CN(CCN1CCOCC(=O)O)[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
