3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-1.9527 -0.4276 0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6016 1.2994 -0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7339 0.2088 -2.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4492 -1.3284 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 2.3214 -1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 -2.1072 2.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5288 3.0907 1.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 -2.4139 0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -2.1410 -1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1396 0.3976 -1.0215 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1174 -0.9541 -0.3077 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7271 0.9571 -1.1911 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2694 -0.8826 0.9644 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9440 0.8971 0.1204 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1358 -2.2479 1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 1.7098 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 2.1319 0.6993 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2723 0.9953 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 2.6493 1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 -0.1945 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 1.1545 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 -1.1945 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 -1.0388 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4694 0.1258 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2213 -3.0083 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7819 1.1096 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7257 -1.7224 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 0.4175 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7109 -0.1905 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3887 1.5898 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 -2.9603 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1107 -2.6484 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0497 0.8960 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4686 2.5664 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4535 2.9578 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1752 -0.4071 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8012 -0.6600 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2756 2.8190 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6620 3.4993 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 1.8769 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 -0.3423 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 -2.9877 3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 2.0807 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8473 0.2446 -2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9238 3.4129 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 -3.9265 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2291 -3.2682 -0.1331 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 36 1 0 0 0 0
4 11 1 0 0 0 0
4 37 1 0 0 0 0
5 12 1 0 0 0 0
5 38 1 0 0 0 0
6 15 1 0 0 0 0
6 42 1 0 0 0 0
7 19 1 0 0 0 0
7 45 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 44 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[2-(1,3-benzodioxol-5-yl)-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C16H22O9/c17-4-9(8-1-2-10-11(3-8)24-7-23-10)6-22-16-15(21)14(20)13(19)12(5-18)25-16/h1-3,9,12-21H,4-7H2/t9?,12-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
YQZGDKAOATWZIG-YLHHEPAUSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C=C(C=C2)C(CO)COC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1OC2=C(O1)C=C(C=C2)C(CO)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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
