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
7.2514 -0.0850 0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6371 -2.0204 -1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3894 -2.8383 0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 -1.3634 0.1642 N 0 0 1 0 0 0 0 0 0 0 0 0
2.5091 -0.6011 -0.5466 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1302 -1.4411 0.7294 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2483 0.2103 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 -2.2392 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0322 -0.6286 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 0.2821 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 -1.5521 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 -0.5868 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 -2.1339 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7602 -1.2289 -0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9518 -0.3100 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 1.6588 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 -0.1659 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0752 0.4865 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 -2.1237 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 2.4553 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9934 1.8692 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7878 0.9981 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 2.1015 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1499 0.9379 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 3.1756 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9574 2.0122 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3914 3.1310 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 -2.1755 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 1.0089 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 0.6997 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -3.0094 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5922 -2.7769 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -1.3064 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8270 0.0907 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 -2.2379 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0520 -2.1780 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 -0.9818 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7086 -1.2146 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 -0.1144 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2465 0.2013 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6963 -2.7028 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 -2.8751 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 -0.7383 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0343 -1.3839 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 2.1691 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9401 0.2446 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3188 -0.6222 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7260 3.5317 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8614 2.5009 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1415 2.1453 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6008 0.0722 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4378 -2.5862 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9201 0.6128 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5769 4.0466 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0271 1.9775 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0202 3.9673 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 53 1 0 0 0 0
2 19 1 0 0 0 0
2 52 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 20 2 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 2 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 49 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 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid
4.2 InChl
InChI=1S/C23H29NO3/c1-17-15-24(12-11-23(17,2)20-9-6-10-21(25)14-20)16-19(22(26)27)13-18-7-4-3-5-8-18/h3-10,14,17,19,25H,11-13,15-16H2,1-2H3,(H,26,27)/t17-,19-,23+/m0/s1
4.3 InChlKey
KSBSLJKYJXTATP-WCAVRKLYSA-N
4.4 Canonical SMILES
CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)O
4.5 lsomeric SMILES
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)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
