3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-4.0985 1.1877 1.7937 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 1.5885 -0.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 -2.5034 1.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8362 1.5591 0.7749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1643 -0.3607 -0.3511 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -2.3498 -0.6971 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8339 -3.2240 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -1.0354 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7683 -2.4411 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -1.1732 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 -2.0838 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 0.9788 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 2.9648 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5362 -1.2984 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 3.7607 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5123 3.4437 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5893 3.0674 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 -0.5147 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 -1.3470 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3099 0.2206 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1680 -0.6119 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 0.1721 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2423 -2.9396 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 -4.0948 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 -3.6219 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4503 -0.3596 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8329 -1.2542 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 -3.0742 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 -2.1762 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -1.4216 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 -0.6047 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 4.8324 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 3.4599 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8504 3.6681 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7289 4.4949 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4170 3.3246 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 2.8426 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1676 4.0420 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5196 2.9806 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 2.2919 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 -0.4702 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 -1.9571 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 -0.6522 -2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 0.7393 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-(3-chlorobenzoyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C17H22ClNO3/c1-17(2,3)22-16(21)19-9-5-7-13(11-19)15(20)12-6-4-8-14(18)10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3/t13-/m1/s1
4.3 InChlKey
BAGDSBRGWXVOOH-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C(=O)C2=CC(=CC=C2)Cl
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H](C1)C(=O)C2=CC(=CC=C2)Cl
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
