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
3.3740 5.2258 1.9483 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 -1.4967 -1.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5229 0.7598 -0.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9688 -1.8075 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0919 2.2472 -1.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5196 -1.1504 -1.2107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 -3.1099 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4534 -0.3411 -0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5015 -1.2330 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1372 -2.2448 -0.7150 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0492 -3.0640 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 -2.1619 -2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 0.7306 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 -0.9095 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 1.8539 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 0.1313 -0.2935 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3957 -2.8140 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 2.9561 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9859 1.7947 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 -0.4952 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1169 -3.8729 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4002 3.9992 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 2.8378 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7819 0.2353 2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3281 -1.8079 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 3.9400 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 1.8145 -1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 -0.3469 3.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 -2.3901 2.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6496 -1.6595 3.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4643 2.3789 -2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0533 0.1455 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9936 -1.7950 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 -0.6492 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 -1.7079 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 -3.6833 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4979 -3.7544 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5234 -1.6282 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 -2.7761 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3446 1.1478 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8662 0.3139 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 -3.9433 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 0.9075 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1605 3.0177 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6211 0.9505 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8557 -4.8688 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1970 -3.7356 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 -3.7909 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7702 4.8511 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5481 2.7794 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 1.2593 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 -2.4121 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1205 0.2220 4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0959 -3.4107 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 -2.1125 4.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 1.6131 -2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2041 3.2180 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1272 2.7424 -1.5721 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-[(2R,4S)-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-/m0/s1
4.3 InChlKey
ZKNOZMLEELSSCI-ZRBLBEILSA-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
