3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
1.6916 -2.3787 -0.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3131 -1.8160 1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 3.1705 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0573 -0.1400 0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 1.6605 -0.2819 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1857 0.4354 -0.4615 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5465 0.9109 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 2.7729 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 1.3007 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1399 2.0430 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 -0.4044 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 0.1726 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2576 -1.5942 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0549 0.8564 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4937 -1.4797 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3962 0.5800 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 -2.5309 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 -3.5591 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 2.0681 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 -0.2038 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4056 1.2762 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2679 0.0906 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 3.6539 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 2.4631 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7149 2.2066 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9878 1.0204 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 1.6863 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 2.3916 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4175 -0.7920 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 0.1867 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 3.9012 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 -0.6847 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 0.4327 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 1.8572 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1845 0.8949 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4167 -1.7515 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6892 -1.5462 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0496 1.4515 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 0.3996 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9202 -0.2664 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9538 -3.5159 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0719 -2.3592 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6446 -2.6128 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -4.0929 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 -4.2101 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 -3.2910 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 13 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(3R,4S)-3-[2-(diethylamino)ethyl]piperidin-4-yl]acetate
4.2 InChl
InChI=1S/C14H28N2O2/c1-4-16(5-2)9-7-13-11-15-8-6-12(13)10-14(17)18-3/h12-13,15H,4-11H2,1-3H3/t12-,13-/m0/s1
4.3 InChlKey
JXWPAPJSUSMJQN-STQMWFEESA-N
4.4 Canonical SMILES
CCN(CC)CC[C@H]1CNCC[C@H]1CC(=O)OC
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
