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
8.0609 -0.2137 0.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9370 -1.1975 1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8887 -0.4500 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4127 -2.1141 -1.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -1.0161 0.4674 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.8361 -1.9047 -0.5501 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3494 -1.0024 -0.3330 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8588 -1.1177 1.1582 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2102 -0.3292 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4562 -1.7634 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 -0.9632 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6004 -0.1801 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 -2.3893 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8535 0.2284 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 -1.6027 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 -0.5796 0.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7636 -0.5837 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5991 0.9875 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8501 0.6901 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 -1.2518 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 0.1803 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7609 1.7516 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6075 1.8737 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9243 1.3479 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 2.7444 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9318 2.0949 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1011 -2.6006 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6821 3.8363 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6310 3.1868 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0062 4.0574 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2547 -1.7193 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 -1.7748 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4345 -0.3579 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0786 0.7225 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 -2.8081 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1579 -1.7900 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1066 -0.3565 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8114 -1.9641 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7975 -3.0296 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 -2.9354 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 -2.3126 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 0.9804 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 0.6388 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 0.0956 2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 -2.4957 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -1.9517 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 -0.2766 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7774 -1.4854 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7539 1.3664 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1761 0.5005 2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7998 0.9930 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 2.6585 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8267 1.9466 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -1.8918 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 2.5806 -0.5129 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4311 1.4325 1.7648 H 1 0 0 0 0 0 0 0 0 0 0 0
7.8830 -1.0408 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2997 -2.9989 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0179 -3.4182 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 4.5138 -1.4179 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6616 3.3600 0.8455 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5507 4.9076 -0.7438 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6560 0.1035 -1.5111 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 23 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 53 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
M ISO 5 55 2 56 2 60 2 61 2 62 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)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/i3D,4D,5D,7D,8D
4.3 InChlKey
UPNUIXSCZBYVBB-GAGGCGQMSA-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
[2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@@H](CN2CC[C@@]([C@H](C2)C)(C)C3=CC(=CC=C3)O)C(=O)NCC(=O)O)[2H])[2H]
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
