3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
7.1898 0.9848 2.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0209 -1.1770 -1.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 -0.3419 1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3344 -1.9616 1.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 -1.1160 -0.7146 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.7959 -1.8785 0.5802 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3487 -1.1326 0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2498 -0.3044 0.8159 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8239 -1.3991 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 -0.9593 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 -1.9623 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 -0.3958 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 -2.4609 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 1.1692 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 -1.6637 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9776 -0.6121 -0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3234 -0.0430 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1996 -0.0641 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 0.6534 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3678 -1.2479 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 0.6412 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 0.6202 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0818 0.9728 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 1.8573 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 2.1153 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 2.7108 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 -2.5285 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5181 3.2264 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 3.8220 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8109 4.0798 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1730 -1.6045 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 -0.2896 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 -0.4701 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4809 -2.0995 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -0.3240 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 -1.9281 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3857 -2.9890 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 -2.0190 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 -3.1242 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -3.0114 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 -2.3187 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 1.7092 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3840 1.6890 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 1.2722 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 -2.5527 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 -2.0046 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8611 -0.3099 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9064 -0.2855 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7663 -0.3150 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 0.4732 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 0.9271 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8415 0.8747 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0275 1.5046 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1979 -1.8804 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4487 1.4667 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 2.5205 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6722 0.6778 2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3620 -2.9236 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9787 -3.3454 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5609 3.4280 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 4.4863 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3035 4.9451 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4757 0.2401 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 57 1 0 0 0 0
2 20 2 0 0 0 0
3 31 1 0 0 0 0
3 63 1 0 0 0 0
4 31 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
18 22 2 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
26 29 2 0 0 0 0
26 56 1 0 0 0 0
27 31 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid
4.2 InChl
InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20?,25+/m0/s1
4.3 InChlKey
UPNUIXSCZBYVBB-COAOWADVSA-N
4.4 Canonical SMILES
CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)NCC(=O)O
4.5 lsomeric SMILES
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)NCC(=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
