3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
-6.7253 2.9611 0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 -0.7009 -2.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 1.3196 -1.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4136 1.3030 0.3745 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7999 0.3753 0.2569 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1232 0.5886 -0.2815 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1047 0.8770 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 -0.5672 -1.2196 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4402 1.1351 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 2.7025 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7939 1.5969 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7524 3.1282 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 0.7982 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1431 0.3360 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7369 -1.9118 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6032 0.3911 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4620 0.6641 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 0.7641 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6942 0.1349 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0169 0.5235 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2526 0.0601 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6616 -2.7941 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 -2.2679 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5403 0.4663 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 -4.0323 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1560 -3.5062 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 -4.3883 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7728 0.0432 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 1.4847 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6813 1.6345 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -0.0260 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 -0.3015 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1775 1.7213 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5192 0.0835 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 2.8429 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 3.3586 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -0.1374 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5478 1.5283 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1335 0.9747 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0573 2.5588 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7391 4.1876 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 1.8880 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 0.3699 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1419 0.7982 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 -0.7487 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 -0.6953 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5456 0.8665 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4446 0.2419 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 1.7522 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6873 0.5211 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6329 -0.9579 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0418 0.1005 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0531 1.6143 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2240 -1.0296 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2371 0.4962 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 0.1550 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -2.5367 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 -1.5987 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5710 0.0091 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5616 1.5532 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9957 -4.7184 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1278 -3.7847 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 -5.3525 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7888 0.5117 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6813 0.3421 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7988 -1.0430 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 56 1 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 15 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 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
23 26 2 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 2 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,2R)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamide
4.2 InChl
InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26)/t21-,23+/m1/s1
4.3 InChlKey
UYNCFCUHRNOSCN-GGAORHGYSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O
4.5 lsomeric SMILES
CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](C2=CC=CC=C2)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
