3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
2.6612 -0.3976 -0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0585 1.6610 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 0.1560 -0.2088 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 0.4333 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 -1.8479 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6895 1.0732 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 -1.1576 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 -0.9214 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 -1.2656 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0365 -0.0578 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7438 0.5632 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5811 -0.3668 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8831 0.5237 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2404 0.2431 1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8779 -1.2592 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3726 1.1634 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0517 1.4568 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 0.2963 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5692 1.1366 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 -2.7763 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 -2.1243 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 1.3239 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3306 2.0055 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -1.8049 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 -0.9848 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -2.2485 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4394 0.2293 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4524 -1.0006 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 1.1264 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1182 -0.0963 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3075 0.2157 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 -0.4988 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8918 1.2288 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9490 -1.0750 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6049 -2.1486 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 -1.5074 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9684 1.0555 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0025 2.1129 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4594 1.2833 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8332 2.1187 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9592 0.8905 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2550 2.0799 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-butylidenepiperidine-1-carboxylate
4.2 InChl
InChI=1S/C14H25NO2/c1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4/h7H,5-6,8-11H2,1-4H3
4.3 InChlKey
YKBHFSWRSVCBCN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC=C1CCN(CC1)C(=O)OC(C)(C)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
