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
1.0120 -1.3550 0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 0.7799 -0.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2382 0.5926 0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2771 -2.0272 -0.9439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 -4.0764 0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 3.2243 1.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1014 -1.3911 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 2.0788 -0.5417 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 0.7961 0.0876 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1917 0.0769 -0.5996 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3274 -1.3671 -0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9765 -2.0852 -0.1663 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7548 -0.0578 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0451 -3.4907 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 3.1825 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 0.3813 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1873 4.3915 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3428 1.4604 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 -0.9111 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6724 1.2450 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 -1.1267 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1942 -0.0486 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5810 -0.2724 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2960 0.9941 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 0.0947 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 -1.3656 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6189 -2.1680 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 -0.1560 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 -3.4713 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 -4.1290 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9249 2.1498 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5262 0.7708 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5021 -2.8742 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 -3.5189 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7441 5.2166 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 4.6940 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5415 4.1604 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 2.4695 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4552 -1.7629 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2890 2.0953 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -2.1424 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1692 0.6195 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 15 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3R,4R,5S,6R)-2-(4-formylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C15H19NO7/c1-8(19)16-12-14(21)13(20)11(7-18)23-15(12)22-10-4-2-9(6-17)3-5-10/h2-6,11-15,18,20-21H,7H2,1H3,(H,16,19)/t11-,12-,13-,14-,15-/m1/s1
4.3 InChlKey
MWTICEOAAHFYLT-KJWHEZOQSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)C=O)CO)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)C=O)CO)O)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
