3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-0.2394 -1.0467 -1.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2690 -2.1042 -0.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 1.0247 1.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 2.3764 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3048 -1.6148 -0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3820 1.3170 2.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 2.5322 -2.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -1.6683 1.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 0.0256 -0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 1.1005 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9410 -0.1736 0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1284 1.2832 -0.7070 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6643 0.0091 -1.0086 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1985 -1.3674 -0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6762 -0.4223 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 -1.1494 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2564 -1.5639 -2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 0.8883 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 2.6901 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 0.1224 3.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8675 3.2709 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 -2.1384 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8247 -3.3915 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 1.9875 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 -0.5046 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 1.5325 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 0.1491 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 -1.9784 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 0.3542 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 -0.6385 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 -2.4624 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 -1.7708 -3.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 -0.7672 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 0.0230 4.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2692 -0.8774 3.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3929 0.6595 4.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 2.5579 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6213 4.2047 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 3.4857 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5753 -3.7998 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 -4.1345 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -3.1658 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 22 1 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 22 2 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,5R,6R,7R,7aR)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
4.2 InChl
InChI=1S/C14H19NO8/c1-6-15-11-13(22-9(4)18)12(21-8(3)17)10(5-19-7(2)16)23-14(11)20-6/h10-14H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
4.3 InChlKey
WZFQZRLQMXZMJA-RGDJUOJXSA-N
4.4 Canonical SMILES
CC1=NC2C(C(C(OC2O1)COC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O1)COC(=O)C)OC(=O)C)OC(=O)C
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
