3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
2.4361 0.2096 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1594 0.1088 -1.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1040 2.1338 -0.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 -0.1068 -0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 -1.5903 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 -1.3474 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 -1.5290 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -0.0920 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6396 -0.2697 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 0.0735 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8420 0.3992 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2499 -0.6304 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 -0.8186 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 0.5342 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0512 1.6727 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 0.1511 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 1.1013 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 -2.5964 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 -2.2130 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 -1.2793 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2428 -1.5903 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 -2.4053 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 0.8109 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 -0.0178 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 -0.3215 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2705 0.6264 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4926 -0.8443 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 -0.8452 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 -1.7485 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5680 0.6822 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 1.3790 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 -0.3586 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0918 2.0100 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4086 2.4831 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8608 1.5641 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2212 0.6030 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2893 1.5556 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8564 2.7410 -0.3563 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 10 2 0 0 0 0
3 17 1 0 0 0 0
3 38 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 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 25 1 0 0 0 0
9 26 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 3 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 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
tert-butyl 4-(3-hydroxyprop-1-ynyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h11,15H,6-10H2,1-3H3
4.3 InChlKey
FUIPHCXERBVLBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C#CCO
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
