3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 68 0 1 0 0 0 0 0999 V2000
3.3030 0.6259 1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3307 2.1863 1.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3260 -2.7823 -0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7455 -1.3896 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8281 0.7998 0.0204 N 0 0 1 0 0 0 0 0 0 0 0 0
4.1696 -1.1957 0.6168 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 -0.2611 1.1787 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6670 0.7449 0.0039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6728 -1.0439 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 1.6155 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8822 -0.1070 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8433 -1.2119 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 0.0878 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0141 1.6552 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 1.1303 -2.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1631 -0.4725 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2826 0.8514 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5332 -0.7277 0.5183 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7413 0.0977 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1289 0.7620 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 1.1582 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5010 -1.9129 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 -0.1969 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2725 1.5703 -2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3809 1.6710 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5433 0.4033 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5032 -0.9520 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6069 -0.6518 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7413 -2.4544 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 0.3301 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 1.4255 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7233 -1.7391 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 -1.6556 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 2.2159 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6092 2.3415 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 -0.7509 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 0.4636 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8031 -1.8468 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 -1.8897 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 -0.5790 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 -0.5227 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 2.3128 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 2.3083 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 1.6282 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 1.8883 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2881 0.6502 -3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9412 -2.0744 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7036 -0.0932 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9715 0.8811 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5611 -0.5337 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9042 -0.0122 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3097 -2.4928 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5436 -1.5835 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 -0.4386 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1103 0.9313 -3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5442 2.3874 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2750 2.0032 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5602 2.3816 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5114 1.0959 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3016 2.2490 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4081 0.6306 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4853 -1.7549 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9563 -3.5147 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1846 2.2434 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0001 -3.2191 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6170 -2.0814 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7245 -2.9339 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 21 1 0 0 0 0
2 64 1 0 0 0 0
3 22 1 0 0 0 0
3 63 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 47 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 30 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 51 1 0 0 0 0
21 26 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 2 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 2 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide
4.2 InChl
InChI=1S/C23H38N2O4/c1-5-17-13-25(14-19-6-7-21(29-4)12-22(19)27)9-8-18(17)11-23(28)24-20(15-26)10-16(2)3/h6-7,12,16-18,20,26-27H,5,8-11,13-15H2,1-4H3,(H,24,28)/t17-,18-,20+/m0/s1
4.3 InChlKey
YTDHQSLLZYXPLG-CMKODMSKSA-N
4.4 Canonical SMILES
CC[C@H]1CN(CC[C@H]1CC(=O)N[C@H](CC(C)C)CO)CC2=C(C=C(C=C2)OC)O
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
