3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-2.9553 0.0456 -2.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6010 2.3476 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 1.9984 -1.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7024 -1.8686 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2167 -3.3072 1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2575 1.4588 -0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5852 -2.1339 0.3031 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0918 0.8716 0.4724 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7067 -0.0572 -0.4480 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0281 -0.6060 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 -1.1933 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -1.6084 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 -2.7078 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 0.7949 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 -2.5031 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 1.5492 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 3.1160 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 2.1555 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 3.9355 2.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 4.0343 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 -2.1915 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0328 -1.4127 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 -1.0368 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -1.0642 -1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1819 -0.3125 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 -0.3400 -2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9470 0.0358 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5911 -1.1039 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6667 0.2098 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7731 -0.8392 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 -1.8091 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7485 -2.0514 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 -1.0846 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 -3.3156 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 -3.3735 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 1.0272 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 0.5849 -3.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 1.3204 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 1.7257 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 2.6736 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 3.2803 3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 4.5909 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 4.5539 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 3.5381 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 4.5150 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2133 4.8255 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 -1.9272 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1944 -3.2633 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4196 -1.3035 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 -1.3542 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1101 -0.0199 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 -0.0706 -3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 0.5994 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 37 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
4.2 InChl
InChI=1S/C19H26N2O6/c1-18(2,3)27-16(24)20-19(15(22)23)10-7-11-21(13-19)17(25)26-12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,24)(H,22,23)
4.3 InChlKey
DUJRIGHZAUCYQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1(CCCN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O
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
