3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-1.8421 -0.6271 -0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4853 2.4704 0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 1.7764 -1.5617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 1.2522 0.6782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 -0.4233 -0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 0.2381 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9615 -0.5599 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 -2.0325 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 -1.7419 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 -2.6443 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 0.4616 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7763 1.5555 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 0.1558 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1499 -0.0981 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2892 1.2258 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1637 -1.1172 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 0.1084 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 -0.1103 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 -0.5069 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2289 -2.1484 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 -2.5906 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9516 -1.5799 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 -2.2328 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 -3.6214 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0901 -2.8282 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 -0.4642 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0982 1.2164 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 0.7916 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 1.5080 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8832 1.1469 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 2.0764 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0170 -1.3028 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1945 -0.7827 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0330 -2.0828 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 0.2392 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 0.9902 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9401 -0.7584 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 3.3352 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
4.2 InChl
InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-6-5-7-12(13,4)9(14)15/h5-8H2,1-4H3,(H,14,15)
4.3 InChlKey
BDAXXVZMKUJADB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCCCN1C(=O)OC(C)(C)C)C(=O)O
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
