3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-1.1568 -2.8374 1.7716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4467 1.1878 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6141 0.3667 -1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2251 1.9360 2.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -1.8129 0.3462 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0877 -0.9874 -0.3262 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7048 1.7510 -0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 2.7986 1.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0133 -1.9800 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6220 -0.6033 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 -3.0856 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 -0.2732 -0.8717 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6604 -1.1207 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 -0.3217 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2600 -2.7981 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 -2.2542 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8644 -1.4257 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4863 -2.0459 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 -2.1529 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 0.9595 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 2.9797 0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2595 3.9880 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3729 -0.6103 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 3.6331 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 2.5604 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 3.6197 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5107 -1.4712 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6358 -2.0172 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 0.1879 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 -0.5438 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 -3.1915 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 -4.0517 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 0.0613 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 -0.5372 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8015 -1.9207 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2673 0.6384 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 -0.2285 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 -3.5722 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9398 -2.8481 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3126 -1.4226 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6723 -1.2254 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3063 -2.9554 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5009 -1.2080 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6212 -2.2845 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 -3.0289 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1919 3.4211 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 1.4750 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 4.0405 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 4.9867 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 4.3652 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 2.6530 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6535 4.6311 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5472 3.2377 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 2.4804 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4335 -1.1777 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6488 -1.3280 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 -2.5247 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 20 2 0 0 0 0
3 23 2 0 0 0 0
4 25 2 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 47 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 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 20 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-acetyl-4-(cyclohexanecarbonyl)-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
4.2 InChl
InChI=1S/C19H30N4O4/c1-13(24)23-11-10-22(19(27)14-6-3-2-4-7-14)12-16(23)18(26)21-15-8-5-9-20-17(15)25/h14-16H,2-12H2,1H3,(H,20,25)(H,21,26)/t15-,16-/m0/s1
4.3 InChlKey
RTNOAGDHUMRJTG-HOTGVXAUSA-N
4.4 Canonical SMILES
CC(=O)N1CCN(C[C@H]1C(=O)N[C@H]2CCCNC2=O)C(=O)C3CCCCC3
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
