3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-1.2936 1.1281 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -2.4178 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 -2.4993 0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6919 -0.2826 -0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 3.4612 -0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 2.4934 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 -3.4429 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5832 2.5303 0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0056 0.1678 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 -1.2617 0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5931 -0.0083 -0.4535 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5947 -1.4322 0.0238 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3414 -0.1475 0.3902 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6898 1.0775 -0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8878 0.0794 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3060 2.3855 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 -1.1131 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -2.4234 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5578 1.3035 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 -1.0792 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 1.3350 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6589 0.1463 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9022 -1.2214 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7299 -0.0754 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 -1.7329 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 -0.0325 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 1.0400 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1674 2.5035 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 2.4359 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8932 -2.2579 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6898 -0.3494 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5803 -2.0018 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0492 4.2826 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 3.2175 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 2.3552 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3374 -0.7460 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 19 1 0 0 0 0
6 34 1 0 0 0 0
7 18 2 0 0 0 0
8 21 1 0 0 0 0
8 35 1 0 0 0 0
9 22 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,4aR,10bS)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
4.2 InChl
InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8-,10+,11+,12-/m1/s1
4.3 InChlKey
GDYGAIKPBLFCKR-OIPGZRGRSA-N
4.4 Canonical SMILES
C1=C2C(=C(C(=C1O)O)O)C3C(C(C(C(O3)CO)O)O)OC2=O
4.5 lsomeric SMILES
C1=C2C(=C(C(=C1O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=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
