3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.0102 -2.1077 -0.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 -0.9913 1.6673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -1.8423 -0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 0.3562 0.5782 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9779 -1.0039 0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9666 0.5989 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8623 -0.5888 0.5763 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0099 -2.1255 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3804 1.5195 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 -0.3333 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3342 -1.3495 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 1.5045 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 2.5924 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 0.3006 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7556 -0.7334 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7855 2.5713 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3875 3.6594 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4962 0.5353 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 -0.4985 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9896 3.6488 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3265 -2.5098 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9500 0.1358 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 -3.3385 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 0.3067 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 -0.9865 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 1.5177 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 0.7752 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 -0.7039 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 -3.0704 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 -2.2974 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 -1.7604 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8275 0.7067 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 2.6131 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 0.6187 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -1.2072 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 2.5670 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5459 4.4990 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1737 1.0302 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4322 -0.8040 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6161 4.4804 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9409 -1.6206 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 -3.1048 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9805 0.3199 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9489 -3.6634 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3260 -4.2221 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9875 -2.7624 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (3R,4S,6S)-4,6-diphenylpiperidine-3-carboxylate
4.2 InChl
InChI=1S/C20H23NO2/c1-2-23-20(22)18-14-21-19(16-11-7-4-8-12-16)13-17(18)15-9-5-3-6-10-15/h3-12,17-19,21H,2,13-14H2,1H3/t17-,18+,19+/m1/s1
4.3 InChlKey
VRGSYPCBWQRFQZ-QYZOEREBSA-N
4.4 Canonical SMILES
CCOC(=O)[C@H]1CN[C@@H](C[C@@H]1C2=CC=CC=C2)C3=CC=CC=C3
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
