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
1.8329 0.9736 -1.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 -0.8327 0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 4.1969 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 -1.4020 1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4288 -1.2812 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8312 2.8861 -0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 0.8584 1.0718 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6862 -0.2079 0.3131 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 -2.9595 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 1.8079 0.7048 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4928 1.1325 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 2.6471 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 2.0241 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3215 -1.2679 -0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9934 0.8261 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3625 -2.4296 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 -3.5775 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2342 -4.0442 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 -1.6582 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 3.9917 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 -0.4228 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 -0.6464 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9986 4.9773 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7932 -1.0410 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8262 -0.4654 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0531 -1.2546 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0861 -0.6791 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1995 -1.0736 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5585 -1.0780 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 2.2066 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 0.2239 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 1.8193 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 1.9834 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 3.5757 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6342 2.7414 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4044 1.7783 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 -0.8713 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5203 -2.1133 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 -2.7656 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 -0.2139 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 -4.4084 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 -3.2427 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 -4.6021 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9132 -4.7094 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9040 -3.2141 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 5.5038 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6548 4.4680 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7510 5.7156 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9061 -1.1841 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7477 -0.1577 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1351 -1.5615 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9341 -0.5201 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4522 -1.2876 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5629 -1.7809 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6317 -0.0361 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 2 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 40 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-acetyl-4-(4-methoxybenzoyl)-N-[(3R)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
4.2 InChl
InChI=1S/C20H26N4O5/c1-13(25)24-11-10-23(20(28)14-5-7-15(29-2)8-6-14)12-17(24)19(27)22-16-4-3-9-21-18(16)26/h5-8,16-17H,3-4,9-12H2,1-2H3,(H,21,26)(H,22,27)/t16-,17+/m1/s1
4.3 InChlKey
MUAYBMPVMYJENV-SJORKVTESA-N
4.4 Canonical SMILES
CC(=O)N1CCN(C[C@H]1C(=O)N[C@@H]2CCCNC2=O)C(=O)C3=CC=C(C=C3)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
