3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
4.7789 -0.3311 1.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6486 -0.6329 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1778 1.8168 0.5319 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4184 1.6559 -0.4158 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5193 0.7815 -0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6195 -1.9400 0.6119 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9324 0.8353 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3937 2.0537 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1213 0.6284 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 1.9735 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6133 0.5991 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 0.9958 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 1.7982 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9575 -0.1925 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 1.6663 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 -0.2021 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4820 -1.2668 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4225 -1.3049 -2.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9811 -2.3696 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9513 -2.3886 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1613 0.4831 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -0.1195 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8733 0.1518 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -1.2808 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8780 -0.8032 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3553 -2.1550 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1784 1.3276 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1654 -0.5423 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4747 1.5629 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4691 0.6265 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1117 -3.4274 1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 2.9748 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8715 2.1262 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3575 -0.3323 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 1.4276 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 1.1479 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 2.9007 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 0.5076 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -0.3009 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9933 1.1170 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5982 1.9092 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4351 0.9785 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 2.7311 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2618 -0.1835 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 0.7416 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 2.5100 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5252 0.6391 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5134 -1.2632 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 2.5457 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4017 -1.3189 -3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3934 -3.2131 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3405 -3.2470 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7693 1.7314 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3323 -1.5112 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 2.0842 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9624 -1.2601 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7070 2.4711 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4831 0.8017 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7540 -3.2160 2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0309 -4.0166 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3671 -4.0360 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 44 1 0 0 0 0
2 21 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
4 49 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 53 1 0 0 0 0
6 25 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 48 1 0 0 0 0
18 20 2 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 28 2 0 0 0 0
26 31 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(2-methylquinolin-4-yl)urea
4.2 InChl
InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30)
4.3 InChlKey
WYJCYXOCHXWTHG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=O)NCCN3CCC(CC3)(CC4=CC=CC=C4)O
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
