3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 0 0 0 0 0 0999 V2000
2.9689 0.0581 -0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 1.0206 2.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 3.5210 0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 1.4285 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8699 1.5548 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 1.9815 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 2.9847 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 3.3970 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 2.9342 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6711 3.5950 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1949 -0.3088 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0856 3.0116 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3606 -1.7094 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 -1.7437 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3821 -0.0460 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2714 -0.8707 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8512 -1.1932 -2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 1.5367 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0216 -3.2310 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6123 -1.6854 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 0.6987 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0394 -1.4454 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4851 0.4887 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0211 -0.6607 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4668 1.2733 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7672 -1.1602 -3.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 -2.1416 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6246 0.2677 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3285 -2.6673 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2316 -0.1183 -2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7969 -3.4631 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7166 0.5090 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 -3.9887 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 0.1228 -2.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 -4.3866 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5660 0.4365 -2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5810 2.0276 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 1.2684 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0368 0.8411 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0183 1.3142 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 1.9810 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7962 3.0395 2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 3.6389 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2212 4.0731 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7605 3.7600 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 1.8454 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1509 3.1303 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 3.4848 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7288 4.6722 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 0.3025 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4788 3.1520 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7301 3.5575 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6740 -1.8257 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2681 -0.1827 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1568 -3.3947 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8080 -3.6987 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8652 -3.7758 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0355 -0.6795 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3516 -2.0312 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4089 -2.3349 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8197 -2.4954 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4343 0.9620 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 -1.1235 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6657 2.3259 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9299 -0.5183 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1830 -0.7609 -4.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3812 -2.1596 -3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4840 -1.4337 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7571 0.3321 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7552 -2.3857 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2763 -0.3699 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3680 -3.7727 3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6838 0.7540 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6451 -4.7086 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2070 0.0644 -3.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 -5.4155 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4162 0.6240 -2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 18 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 37 1 0 0 0 0
5 7 1 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 8 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
9 10 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 12 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 50 1 0 0 0 0
12 18 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 27 2 0 0 0 0
14 29 1 0 0 0 0
15 28 2 0 0 0 0
15 30 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 26 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 61 1 0 0 0 0
23 25 2 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 31 1 0 0 0 0
27 68 1 0 0 0 0
28 32 1 0 0 0 0
28 69 1 0 0 0 0
29 33 2 0 0 0 0
29 70 1 0 0 0 0
30 34 2 0 0 0 0
30 71 1 0 0 0 0
31 35 2 0 0 0 0
31 72 1 0 0 0 0
32 36 2 0 0 0 0
32 73 1 0 0 0 0
33 35 1 0 0 0 0
33 74 1 0 0 0 0
34 36 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-one
4.2 InChl
InChI=1S/C33H41NO2/c1-4-33(2,3)29-19-17-26(18-20-29)31(35)16-11-23-34-24-21-30(22-25-34)36-32(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-10,12-15,17-20,30,32H,4,11,16,21-25H2,1-3H3
4.3 InChlKey
HPKXAPGAMCZWKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4
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
