3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.0816 -0.2026 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1451 -0.8824 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1827 -2.0079 0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 -4.0789 -0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 -3.5131 0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6852 1.9476 0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4180 3.1631 -0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 2.2162 -1.6497 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -1.7657 -0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9649 -2.9015 0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3745 -0.4209 0.3912 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5436 -2.5706 -0.2013 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1265 -1.1712 0.2509 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2660 0.7411 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6037 0.4061 0.0484 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1126 0.3887 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3674 3.0966 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1170 1.4168 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 1.1987 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -0.4365 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6391 4.2870 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1642 1.1833 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2397 -0.4518 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8984 0.3581 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 -1.7450 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9896 -3.1323 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 -0.3943 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 -2.6629 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 -1.1423 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3326 0.7796 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 0.6322 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0332 -2.0143 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 -3.9111 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3062 -3.4467 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 0.6475 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2121 1.8478 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 -1.0682 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6772 1.8143 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8119 -1.0920 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6425 4.3468 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1893 5.1975 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 4.2119 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9829 0.3467 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
8 18 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C16H19NO7/c1-9(18)22-8-12-13(19)14(20)15(21)16(24-12)23-11(7-17)10-5-3-2-4-6-10/h2-6,11-16,19-21H,8H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1
4.3 InChlKey
MYFZHTFHTCUSKY-RCZWDNKTSA-N
4.4 Canonical SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C#N)C2=CC=CC=C2)O)O)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
