3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
4.7090 -3.1371 -0.4936 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 0.4300 2.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8935 0.0027 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 -0.2792 1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 0.8167 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6585 0.5769 0.1664 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8392 1.1131 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 1.1024 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 0.8053 -2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8536 0.9480 1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6660 1.3200 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1507 0.4157 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 0.1446 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 -0.6774 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3116 -0.9546 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1885 1.2943 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6954 0.1004 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0390 -0.7173 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7005 -2.0931 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5099 -1.4463 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3869 0.8025 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5476 -0.5677 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5557 -0.5160 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 2.1986 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7139 0.6690 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6075 2.1905 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8234 0.6588 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4617 -0.2799 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2683 1.2562 -3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9201 2.0398 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 2.4148 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 1.0343 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 1.0281 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 -1.6464 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0782 2.3643 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7357 -0.2089 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6937 1.1776 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1990 -0.0478 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5803 -1.2321 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2753 0.2969 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9760 -1.2261 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 -2.5529 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 -2.1590 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5943 -2.7253 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 1.4866 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4871 -0.9365 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 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 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C17H24ClNO3/c1-17(2,3)22-16(21)19-9-5-7-13(11-19)15(20)12-6-4-8-14(18)10-12/h4,6,8,10,13,15,20H,5,7,9,11H2,1-3H3/t13-,15+/m1/s1
4.3 InChlKey
ADRSZIQSSXPARX-HIFRSBDPSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C(C2=CC(=CC=C2)Cl)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H](C1)[C@H](C2=CC(=CC=C2)Cl)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
