3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-5.6307 -4.7219 0.4839 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 0.1095 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7318 -0.7375 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8866 0.0471 1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 0.2334 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 0.5973 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 -0.7047 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5099 1.5735 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 -0.7427 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 1.5356 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 0.2701 -0.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0804 0.5600 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2377 -0.9885 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 1.5308 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 0.1149 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 -1.6940 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1745 -1.4372 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 1.5493 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0899 2.6684 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7817 -2.8483 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 -2.5913 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7373 2.7051 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 3.8242 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7184 -3.2968 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6231 3.8425 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4326 -0.3194 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7436 -0.3023 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0451 -0.7773 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 -1.7233 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1187 -0.4247 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 1.9946 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 2.2672 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 -1.1617 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 -1.4293 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 2.5467 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 1.2614 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 0.3032 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 1.5627 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 -0.0674 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9260 -0.8938 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1641 0.8041 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -1.3643 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3381 -0.8963 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 0.6964 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 2.6689 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6207 -3.3865 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6411 -2.9291 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3750 2.7216 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7130 4.7088 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1750 4.7426 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5007 0.3653 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2308 -1.3426 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3558 0.2262 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0698 -1.4663 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7357 -1.1398 -0.9224 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 28 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 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 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 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
17 21 2 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
4.2 InChl
InChI=1S/C22H27ClN2O3/c1-27-21(26)17-28-16-15-24-11-13-25(14-12-24)22(18-5-3-2-4-6-18)19-7-9-20(23)10-8-19/h2-10,22H,11-17H2,1H3
4.3 InChlKey
BYCHNMFDSQCCDD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)COCCN1CCN(CC1)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
