3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-4.1732 -2.0204 -0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8744 2.6362 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 -0.7743 1.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 -0.7829 -0.7667 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3791 0.2734 -0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 -0.1820 -0.7879 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 -0.5258 0.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3416 -1.6768 0.2111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6070 -2.6043 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3987 0.1819 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 -1.8352 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 -1.0312 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4479 -1.1308 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 -0.9127 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8933 0.1021 2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6689 -0.6835 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7765 0.2105 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0275 1.5014 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1661 1.4866 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4789 2.7256 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 0.3332 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7583 0.7991 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3187 0.3745 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0154 1.3062 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5758 0.8816 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4242 1.3475 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 0.2272 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 -2.2972 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -3.1800 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 -3.3395 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 0.7143 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 0.9350 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 -1.3535 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2642 -2.5224 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -1.4836 2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -1.8098 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 -1.9224 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 -0.3001 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 0.4123 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2434 0.9731 2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 -0.2304 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9472 -0.6629 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3769 0.0912 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5781 1.4521 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 1.5620 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2399 1.4860 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6366 1.5712 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9165 2.8320 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 3.6314 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 -0.1772 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4522 0.7725 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 0.0329 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6762 1.6690 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8954 0.9144 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4031 1.7424 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
6 50 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S,4S)-3-ethyl-1-(morpholine-4-carbonyl)piperidin-4-yl]-N-phenylacetamide
4.2 InChl
InChI=1S/C20H29N3O3/c1-2-16-15-23(20(25)22-10-12-26-13-11-22)9-8-17(16)14-19(24)21-18-6-4-3-5-7-18/h3-7,16-17H,2,8-15H2,1H3,(H,21,24)/t16-,17+/m1/s1
4.3 InChlKey
FKQFPVOKUSWUKU-SJORKVTESA-N
4.4 Canonical SMILES
CC[C@@H]1CN(CC[C@H]1CC(=O)NC2=CC=CC=C2)C(=O)N3CCOCC3
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
