3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-1.7560 1.6710 -1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 0.6319 0.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 -0.5498 1.7154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 -1.3183 -0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1635 -0.9151 -0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 -0.9077 -0.3131 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 -0.5655 0.1774 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 1.4626 1.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9428 2.3561 -0.1186 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1460 0.6665 1.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2791 0.4691 -0.4978 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4888 2.4361 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0129 1.0515 -0.2374 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7112 0.2582 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 -1.0519 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 1.0204 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3695 -2.1623 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5702 -0.0415 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5729 -1.2013 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 -0.3949 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9751 -1.9055 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3304 0.4898 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2579 -1.8966 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6026 0.3973 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 2.0023 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3987 3.3313 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 1.2639 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6618 -0.3728 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 2.6558 -1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 3.2021 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7393 0.3661 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7196 0.1435 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 1.1678 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8566 -1.1169 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 1.4325 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 1.6023 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7286 -1.7276 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9040 -2.4018 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5716 -3.0944 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9428 0.8014 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1676 0.3388 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0965 -1.2215 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3044 -1.2953 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 -0.3345 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 -2.6324 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1903 -2.1855 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 0.3180 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 1.4877 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0565 -1.6866 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7498 -2.8724 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3478 1.1073 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4082 0.6354 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 44 1 0 0 0 0
4 20 2 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,3aR,5R,6R,6aR)-5-[(cyclobutylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone
4.2 InChl
InChI=1S/C17H28N2O5/c20-15(19-4-6-22-7-5-19)9-12-8-13-17(23-12)16(21)14(24-13)10-18-11-2-1-3-11/h11-14,16-18,21H,1-10H2/t12-,13+,14+,16+,17-/m0/s1
4.3 InChlKey
TXYZUKNDCUUEOY-SZVRAQGESA-N
4.4 Canonical SMILES
C1CC(C1)NC[C@@H]2[C@H]([C@@H]3[C@H](O2)C[C@H](O3)CC(=O)N4CCOCC4)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
