3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 0 0 0 0 0 0999 V2000
8.6914 -0.9066 0.4241 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1541 -1.9566 -0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7814 -5.5931 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7709 -0.8318 -1.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 2.3713 0.2266 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7179 0.2527 -0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0450 -3.4615 0.2786 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6445 1.1615 -1.2335 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 1.9435 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 1.0088 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8269 2.6458 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9669 1.7463 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7181 3.3296 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8759 1.1804 1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0602 3.0283 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9361 -1.4536 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0848 1.9931 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 -2.5579 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6977 -1.9140 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 1.2329 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 -3.0546 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2704 -2.4243 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 -1.0784 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1207 0.9249 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0972 0.6969 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2338 -0.2394 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1627 1.8523 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -4.7382 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3888 -0.4762 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3176 1.6153 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1222 -0.1987 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3995 2.0216 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 -5.0658 2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4307 0.4510 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4494 0.2303 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7266 2.4505 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7517 1.5549 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6350 0.2046 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1604 2.0541 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3244 2.7233 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6596 0.1649 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 0.5925 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 1.9183 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3419 3.3943 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 2.4976 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4607 1.0109 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 3.7620 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1400 4.1585 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 1.7555 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 0.2343 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5863 3.7334 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 3.6137 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2693 -0.6213 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 2.5182 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 1.2911 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 -3.4147 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 -2.1937 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 -2.7244 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 -1.1178 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1883 1.9368 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9470 0.7477 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 -2.2575 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0810 -3.8819 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 -2.7869 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 -1.6125 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4342 -0.9752 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0848 2.7639 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4539 -1.3913 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0851 2.3776 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9163 -1.2199 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6531 2.7680 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 -4.3763 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2279 -5.0232 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1238 -6.0811 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9439 3.4869 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2128 3.1159 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 1.5069 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6236 1.9454 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6190 2.0269 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4982 1.0095 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 23 2 0 0 0 0
3 28 2 0 0 0 0
4 38 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 38 1 0 0 0 0
8 79 1 0 0 0 0
8 80 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 24 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 53 1 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 21 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 22 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 29 1 0 0 0 0
26 66 1 0 0 0 0
27 30 2 0 0 0 0
27 67 1 0 0 0 0
28 33 1 0 0 0 0
29 34 2 0 0 0 0
29 68 1 0 0 0 0
30 34 1 0 0 0 0
30 69 1 0 0 0 0
31 35 1 0 0 0 0
31 70 1 0 0 0 0
32 36 2 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 38 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 75 1 0 0 0 0
37 39 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
4.2 InChl
InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
4.3 InChlKey
ASSJTMUEFHUKMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)C(=O)N)C(=O)C4CCN(CC4)C(=O)C)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
