3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-7.6330 2.9311 -0.0800 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5107 0.2166 -0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 1.5112 -0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3592 1.6404 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 -0.5152 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1595 2.2435 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 0.0872 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6538 -0.3578 0.5676 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2150 2.0851 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9156 0.4766 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 -1.8164 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5038 1.3971 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1577 -0.5504 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8805 0.1304 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 1.1226 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3983 1.0481 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 1.4762 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7598 0.2083 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 -2.6581 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5359 -2.2542 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9736 0.4861 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5928 0.4115 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0951 -0.8992 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0198 0.3322 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8913 -1.9060 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3360 2.2404 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9170 0.9725 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6602 -3.9953 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 -3.5914 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2051 1.9886 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 -4.4619 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 1.7964 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 2.2301 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -0.4844 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3128 -1.5721 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 2.2368 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 3.2916 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -0.4986 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7906 -0.0557 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 -0.3564 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3266 3.1449 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0529 2.0432 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 1.4038 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1857 1.2630 -2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5195 1.6746 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5641 -0.5537 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7206 -2.3036 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 -1.5990 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1736 0.2817 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2612 0.1577 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0107 -1.3958 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6065 -1.5816 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4042 0.0017 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5078 0.5300 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9716 -0.1547 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2452 1.3005 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8288 -2.4209 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3491 -1.7666 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2924 -2.5735 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 3.0267 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5827 0.7689 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0988 -4.6729 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4867 -3.9536 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4819 -5.5026 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 40 1 0 0 0 0
9 12 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
16 22 2 0 0 0 0
16 44 1 0 0 0 0
17 26 1 0 0 0 0
17 45 1 0 0 0 0
18 27 2 0 0 0 0
18 46 1 0 0 0 0
19 28 1 0 0 0 0
19 47 1 0 0 0 0
20 29 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 30 2 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
28 31 2 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine
4.2 InChl
InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
4.3 InChlKey
MOYGZHXDRJNJEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)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
