3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 0 0 0 0 0 0999 V2000
3.5204 1.0964 2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 -1.2340 1.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5474 1.5272 -0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 2.2827 -2.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6335 3.8207 -0.8539 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8105 -1.9187 0.3910 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -0.8443 1.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8020 -0.7290 0.5991 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 -0.6760 2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6440 -2.0212 2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2762 0.1481 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0863 -2.7788 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2697 -0.6217 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7766 -2.5501 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1362 -2.3129 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3634 -3.4264 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 0.0709 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0825 -2.9521 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 -4.0656 -2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6004 -1.4023 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7667 -0.2330 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 -3.8285 -2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3802 0.2224 1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5969 0.8026 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0764 -1.5543 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5393 1.6110 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7368 0.5171 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2161 -1.8398 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2323 2.1986 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0465 -0.8042 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 1.9704 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 2.9701 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 2.5134 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2515 3.5128 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8152 3.2845 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6962 1.1634 -1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 1.4843 -3.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 4.5962 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4774 -0.1259 2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 -1.8404 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 -2.6498 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7398 1.0798 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 0.4348 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4543 -3.6597 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 -3.1407 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 -0.0186 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 -0.7766 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 -1.6079 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3084 -3.6185 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1515 -2.8242 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -4.7479 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4059 -4.3322 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3039 -0.8724 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 -0.1672 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7731 0.2765 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3650 1.8373 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4744 -2.3920 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0024 2.2843 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2389 1.5654 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4605 -2.8695 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9160 -1.0971 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 1.3655 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7896 3.1519 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 4.0996 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3882 0.5460 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4161 0.6916 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2256 2.0892 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 0.4653 -3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9906 1.9640 -3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5351 1.4033 -4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 3.9908 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0060 4.9435 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4615 5.4894 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 20 2 0 0 0 0
3 27 1 0 0 0 0
3 36 1 0 0 0 0
4 33 1 0 0 0 0
4 37 1 0 0 0 0
5 35 1 0 0 0 0
5 38 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 48 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 53 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
19 22 2 0 0 0 0
19 51 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
25 28 2 0 0 0 0
25 57 1 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
31 62 1 0 0 0 0
32 34 2 0 0 0 0
32 63 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(3-methoxybenzoyl)amino]piperidin-1-yl]benzamide
4.2 InChl
InChI=1S/C30H35N3O5/c1-36-24-8-6-7-22(20-24)29(34)32-23-14-17-33(18-15-23)26-10-5-4-9-25(26)30(35)31-16-13-21-11-12-27(37-2)28(19-21)38-3/h4-12,19-20,23H,13-18H2,1-3H3,(H,31,35)(H,32,34)
4.3 InChlKey
ZTBUYLJGRLMOQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2N3CCC(CC3)NC(=O)C4=CC(=CC=C4)OC)OC
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
