3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
0.4769 1.7823 -0.7977 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 -2.1510 2.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -3.3384 -0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 0.7689 -0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0933 2.8668 0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1077 -2.0132 -0.5487 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 0.2036 0.7783 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2656 -1.1533 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3140 -2.2493 0.9183 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0853 -0.9527 0.1019 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5696 -0.7391 -0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7511 -3.4787 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 -3.1115 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7874 -2.4836 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 0.3510 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4972 -2.2457 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7591 0.3641 -2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 0.9667 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 1.5650 -3.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 2.4240 -2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 2.1094 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 -1.2261 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2994 0.0826 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 1.0225 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 0.3585 1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4722 3.9507 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2405 2.2383 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0176 1.5741 2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 2.5140 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 -1.0699 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 -0.4166 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5594 -4.0638 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 -4.1478 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1998 -3.9982 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 -2.7875 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 -1.7031 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 -3.4303 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4129 -2.5114 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2535 0.4512 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7826 -2.9448 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 -0.4452 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -0.2624 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5874 1.7874 -4.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 3.3975 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3509 1.6917 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 2.7451 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1137 -1.5385 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 -2.0219 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 0.8201 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 -0.3649 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2869 4.4948 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6304 4.6347 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8260 3.5774 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5416 2.9704 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1456 1.7893 3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8358 3.4607 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 40 1 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 39 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 15 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
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
25 28 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R)-N-benzyl-4-hydroxy-3-[(2-methoxyacetyl)amino]-4-methyl-2-thiophen-2-ylpiperidine-1-carboxamide
4.2 InChl
InChI=1S/C21H27N3O4S/c1-21(27)10-11-24(20(26)22-13-15-7-4-3-5-8-15)18(16-9-6-12-29-16)19(21)23-17(25)14-28-2/h3-9,12,18-19,27H,10-11,13-14H2,1-2H3,(H,22,26)(H,23,25)/t18-,19-,21+/m0/s1
4.3 InChlKey
OROKVWSEWZVETB-IRFCIJBXSA-N
4.4 Canonical SMILES
C[C@]1(CCN([C@H]([C@@H]1NC(=O)COC)C2=CC=CS2)C(=O)NCC3=CC=CC=C3)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
