3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 0 0 0 0 0 0999 V2000
11.9712 -1.5110 -0.2888 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 2.6163 -0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1486 0.4539 1.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 0.5276 0.5710 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4742 -0.8807 2.7458 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0684 1.2195 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 1.0178 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1563 0.4827 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 1.3084 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 0.8198 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 0.7849 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 -0.4060 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5755 -0.2793 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 0.8138 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3152 -1.4776 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 1.0402 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1184 -0.1951 1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 1.4137 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 -0.1559 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7063 -1.4698 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1545 0.9816 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5852 -2.5572 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9150 2.2676 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8033 1.0439 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3143 -0.5256 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2310 0.0744 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3674 -2.5417 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4366 2.1505 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2464 -3.6290 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1974 3.4366 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7645 -2.1506 2.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5677 -0.3457 4.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6255 -0.3094 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6374 -3.6212 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4581 3.3778 -1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1907 -0.7440 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4044 -0.2461 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5343 -1.1154 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7482 -0.6175 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3131 -1.0522 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 -0.0149 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 1.6763 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 0.7415 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 -0.6047 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3284 1.0447 2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1923 2.3830 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 1.8699 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 0.2156 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 1.7305 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 0.8973 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6415 -1.3136 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7358 -0.5255 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 2.9576 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 2.1847 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 -0.6516 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2979 -0.6395 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1142 0.0533 -2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5046 -2.6189 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6945 2.3552 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4859 1.5618 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5961 -1.3055 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4504 -2.5352 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6315 2.1063 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6788 -4.4703 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2084 4.3932 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -2.8140 3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 -2.6474 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 -1.9741 2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5664 -0.3119 4.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9863 0.6647 4.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2116 -1.0008 4.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1521 -4.4556 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6745 4.2883 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6320 -0.7806 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0005 0.0565 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9635 -1.4459 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3419 -0.5697 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 6 1 0 0 0 0
2 53 1 0 0 0 0
3 17 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 10 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 13 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 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 20 2 0 0 0 0
15 22 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
18 24 1 0 0 0 0
18 54 1 0 0 0 0
19 25 2 0 0 0 0
19 55 1 0 0 0 0
20 27 1 0 0 0 0
20 56 1 0 0 0 0
21 28 1 0 0 0 0
21 57 1 0 0 0 0
22 29 2 0 0 0 0
22 58 1 0 0 0 0
23 30 2 0 0 0 0
23 59 1 0 0 0 0
24 26 2 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
26 33 1 0 0 0 0
27 34 2 0 0 0 0
27 62 1 0 0 0 0
28 35 2 0 0 0 0
28 63 1 0 0 0 0
29 34 1 0 0 0 0
29 64 1 0 0 0 0
30 35 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 36 2 0 0 0 0
33 37 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
36 38 1 0 0 0 0
36 74 1 0 0 0 0
37 39 2 0 0 0 0
37 75 1 0 0 0 0
38 40 2 0 0 0 0
38 76 1 0 0 0 0
39 40 1 0 0 0 0
39 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[4-(4-chlorophenyl)phenyl]-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
4.2 InChl
InChI=1S/C35H37ClN2O2/c1-37(2)33(39)35(30-9-5-3-6-10-30,31-11-7-4-8-12-31)23-26-38-24-21-34(40,22-25-38)29-17-13-27(14-18-29)28-15-19-32(36)20-16-28/h3-20,40H,21-26H2,1-2H3
4.3 InChlKey
AYFNODUPEBZSRR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)O)(C4=CC=CC=C4)C5=CC=CC=C5
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
