3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
-2.1321 0.5725 0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 -1.7880 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5710 -0.6528 1.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 -1.3357 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1475 0.6943 -0.3233 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 0.1436 -0.7021 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5460 1.2514 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 2.2000 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 2.1405 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 2.5714 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4331 -0.6171 -2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8921 -0.7915 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -0.1239 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3409 -0.1915 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 -1.2605 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 0.7693 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6078 -0.8299 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1382 -2.7521 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 1.8497 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 0.8183 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 3.1089 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 1.7503 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8859 2.4269 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 2.6530 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 2.0959 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 3.6525 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4389 -0.8500 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 -1.5655 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 -0.0112 -2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5790 -2.1286 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 -0.8436 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 -1.6611 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5619 1.5656 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 1.2645 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 0.2563 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4512 -0.1068 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9897 -1.7026 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 -1.1810 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 -2.2665 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7420 -3.4890 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2932 -3.2646 1.3075 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 18 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 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 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 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-tert-butyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
4.2 InChl
InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-9-7-6-8-13(14,4)10(15)17-5/h6-9H2,1-5H3
4.3 InChlKey
CHDNLIOSLJNCQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCCCN1C(=O)OC(C)(C)C)C(=O)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
