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
-1.8686 -0.6611 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4826 0.6482 1.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 2.2937 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9615 1.4316 -0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 -0.4404 -0.4208 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6641 0.3316 -0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9035 -0.5829 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 -1.6902 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 -1.9031 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5656 -2.3865 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 1.2544 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9543 1.2183 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8197 0.2111 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1598 -0.0733 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 0.8144 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -1.2118 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1299 0.7459 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 -0.0069 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9233 -1.0588 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 -1.2897 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 -2.4306 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 -2.1768 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4249 -2.3944 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6935 -3.4712 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 -2.2059 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 0.6910 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 1.7249 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 2.0654 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5511 1.0394 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 0.3155 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 1.7859 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1609 -1.8295 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1898 -0.8399 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 -1.8782 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1501 0.9744 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6259 1.7118 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6327 0.1917 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 1.2020 2.5572 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
(2R)-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)/t12-/m1/s1
4.3 InChlKey
BDAXXVZMKUJADB-GFCCVEGCSA-N
4.4 Canonical SMILES
CC1(CCCCN1C(=O)OC(C)(C)C)C(=O)O
4.5 lsomeric SMILES
C[C@@]1(CCCCN1C(=O)OC(C)(C)C)C(=O)O
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
