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
0.3164 -2.7426 -1.6526 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 0.8381 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 1.3120 -0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6752 -0.2987 1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9681 -1.1975 -0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7158 -1.0718 0.4809 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6403 -0.6442 -0.0947 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9157 -2.1498 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 -0.2693 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6524 -2.9481 -0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5252 -2.5230 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8581 0.1154 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9729 -0.5303 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 1.4714 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 2.9790 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 1.1060 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2696 0.9818 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0203 2.1450 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9217 3.4267 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 -0.3843 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 -2.4402 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6965 -2.4035 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 0.8014 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 -0.4618 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8425 -4.0196 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3493 -2.7969 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 -3.0313 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2567 3.3247 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 3.2385 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9518 3.5364 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4519 1.7794 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 0.0965 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 1.1947 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 -0.0166 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 0.9682 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1415 1.6470 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 2.3753 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9481 1.6204 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 3.2112 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9897 3.9535 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 4.0888 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 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 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 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
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate
4.2 InChl
InChI=1S/C13H22FNO4/c1-5-18-11(16)9-6-10(14)8-15(7-9)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3
4.3 InChlKey
XNYADNWONFVCIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1CC(CN(C1)C(=O)OC(C)(C)C)F
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
