3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
0.4128 -0.8239 0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8551 0.8088 -0.8282 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 0.5338 0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8375 -2.6583 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8377 1.1550 1.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 -1.3628 -2.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 -2.2164 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8423 1.5681 -1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 0.3104 1.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6735 -1.0871 0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9068 3.3265 0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -0.4303 -0.2426 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9363 -1.3562 0.4127 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3414 -0.5244 -0.9236 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1275 1.0188 0.1965 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4800 -1.5431 -0.9068 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3763 -1.3449 0.3167 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3542 -0.8190 0.1805 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8385 0.1097 0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6309 1.0526 0.3481 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5788 1.4450 -0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3946 -1.6414 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 2.5153 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 1.9639 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 -0.5161 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 -1.4424 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 -0.5950 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 1.6921 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0848 -2.5656 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8406 -1.6314 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6093 -0.8619 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 0.3247 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9932 0.9189 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 2.4223 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2162 -1.5986 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 -2.6856 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6747 2.7184 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6231 2.7979 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 -3.2749 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 0.6727 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -2.0937 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0733 -1.8862 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 1.1510 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3188 -1.6204 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4132 2.9007 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 1.1854 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3001 2.1296 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 4.2513 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 15 1 0 0 0 0
5 40 1 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 19 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 48 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 18 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 21 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1
4.3 InChlKey
WOKXHOIRHHAHDA-ZEEOCKJESA-N
4.4 Canonical SMILES
COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)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
