3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
2.2177 -0.4146 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9508 0.5541 1.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 -2.7148 -1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7547 -1.4897 0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 1.6552 0.7966 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 -2.6339 -1.5157 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 2.5509 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 0.9593 0.9477 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0442 1.1740 0.4456 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9397 2.7026 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0960 2.0108 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5974 1.8799 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 -0.9735 -0.4778 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2771 0.5556 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 -0.8867 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0078 3.5726 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1655 2.8811 -1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 3.0447 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 -2.4240 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 -2.5313 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 -2.5420 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7225 -2.6590 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0694 -2.7322 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0596 -1.5392 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 3.5535 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 1.1697 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2873 2.2423 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 3.1501 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 1.7164 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4759 0.9841 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 1.9698 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 2.9197 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 1.7216 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 -0.4249 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3434 0.5715 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 1.1412 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4276 -1.5009 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 -1.2784 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2723 1.8140 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 4.6006 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8978 3.6109 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 2.4353 -2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 3.8682 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 3.7278 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8938 2.0767 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 -2.9114 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2415 -2.9872 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8539 0.7411 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 -2.4738 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 -3.5346 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0049 -2.9565 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5393 -0.5701 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 -1.7286 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6583 -2.3106 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 48 1 0 0 0 0
3 6 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 39 1 0 0 0 0
6 20 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
4.2 InChl
InChI=1S/C18H30N2O4/c1-22-12-16-10-14(20-24-16)9-15-7-8-17(21)18(23-15)11-19-13-5-3-2-4-6-13/h10,13,15,17-19,21H,2-9,11-12H2,1H3/t15-,17-,18+/m0/s1
4.3 InChlKey
HLWZPTFDGGLTTF-RYQLBKOJSA-N
4.4 Canonical SMILES
COCC1=CC(=NO1)C[C@@H]2CC[C@@H]([C@H](O2)CNC3CCCCC3)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
