3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-2.7722 5.8381 0.5534 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 -2.4902 -1.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -0.9120 1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4249 -1.1275 -0.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7993 1.2732 2.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 -1.6275 -0.6675 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 -2.6514 0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 -0.5201 -0.2313 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9993 -1.0542 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7021 -2.1313 -0.3883 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7200 -3.2514 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4832 -2.7044 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0344 0.4224 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 -1.6316 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 1.7760 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -0.5102 0.2692 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1135 -2.1011 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8193 2.0333 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 2.7753 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 -0.2253 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1262 -2.8519 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 3.2896 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 4.0318 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6349 -0.8951 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7919 0.7092 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2744 4.2891 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 0.0851 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9380 -0.6304 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0949 0.9737 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1680 0.3039 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 -0.4850 3.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2259 0.0459 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 -0.2524 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 -1.5031 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0708 -1.6869 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2064 -4.0000 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 -3.7712 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7501 -2.2933 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 -3.5216 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7873 0.0063 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 0.5522 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 -3.4277 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 0.4171 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 1.2706 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5358 2.5877 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7789 -2.9418 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0780 -2.3136 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2757 -3.8490 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 3.4767 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 4.8006 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 -1.6357 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 1.2363 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7734 -1.1538 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2740 1.7006 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1824 0.5094 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 -1.2024 4.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 0.3211 4.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 -0.9639 4.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 14 2 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 17 2 0 0 0 0
5 27 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 52 1 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-2-[(2S,4R)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
4.2 InChl
InChI=1S/C24H27ClN2O4/c1-16(28)26-21-12-13-27(22(15-21)14-18-8-10-20(25)11-9-18)24(30)23(31-17(2)29)19-6-4-3-5-7-19/h3-11,21-23H,12-15H2,1-2H3,(H,26,28)/t21-,22+,23+/m1/s1
4.3 InChlKey
ZKNOZMLEELSSCI-VJBWXMMDSA-N
4.4 Canonical SMILES
CC(=O)NC1CCN(C(C1)CC2=CC=C(C=C2)Cl)C(=O)C(C3=CC=CC=C3)OC(=O)C
4.5 lsomeric SMILES
CC(=O)N[C@@H]1CCN([C@H](C1)CC2=CC=C(C=C2)Cl)C(=O)[C@H](C3=CC=CC=C3)OC(=O)C
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
