3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.6886 -1.9802 -0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2903 -0.0804 -2.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5914 1.7055 1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 -2.5914 0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 -0.4312 0.9621 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8537 1.5220 -0.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5417 0.4209 -0.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4915 1.3964 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 0.1362 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5912 -0.8688 0.8083 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2321 -0.9192 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 0.3148 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 0.5552 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 0.7225 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7507 2.2755 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2510 -2.2446 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4026 1.4254 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6998 -0.8985 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0109 0.9366 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 -1.3965 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5090 2.1153 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 0.7947 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 2.3844 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6695 1.0632 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7405 -0.2515 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 0.2330 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 -0.5439 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 0.8870 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0742 0.1431 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 1.7785 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 1.7628 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7419 2.3956 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3354 3.2765 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 -2.6455 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2202 -2.1952 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6237 -2.9593 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 2.4619 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 1.4295 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 -1.0080 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8663 -1.5569 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 -0.7659 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 41 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
12 14 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[(1R,3R,5R)-3,5-dimethyl-2-oxocyclohexyl]-2-oxoethyl]piperidine-2,6-dione
4.2 InChl
InChI=1S/C15H21NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-11H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-/m1/s1
4.3 InChlKey
QDNWNZRKYJTRQO-FXPVBKGRSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H](C(=O)[C@H](C1)C(=O)CC2CC(=O)NC(=O)C2)C
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
