3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.0635 -0.3194 -1.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 1.3280 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 0.0811 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5583 -2.2856 0.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 2.4138 -0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 1.6369 -0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3255 -2.8238 -0.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 -0.4119 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -1.0358 -0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 2.8072 -1.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4087 -1.5263 -0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 0.0463 0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0882 -1.3347 -0.1427 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9472 1.1378 -0.5727 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5553 -1.3633 -0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4256 0.9892 -0.6152 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0319 -2.6807 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7624 0.6323 0.8983 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5402 1.2224 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3464 0.4458 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 -0.6121 0.3230 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3890 1.9901 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8557 -0.3373 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 0.2276 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 -1.6075 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 1.0740 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1432 -1.2408 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 1.6935 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 -2.6996 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 -3.5371 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3388 1.0376 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1904 -0.0664 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -2.0725 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 3.0868 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 -1.4402 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 -3.6651 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 0.4334 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4691 -0.0298 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 -0.3091 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7162 -0.3214 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3234 -1.3212 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 13 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 18 1 0 0 0 0
6 22 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 20 1 0 0 0 0
8 39 1 0 0 0 0
9 21 1 0 0 0 0
9 40 1 0 0 0 0
10 22 2 0 0 0 0
11 23 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
4.2 InChl
InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3-,4+,5+,6-,7+,9+,12+/m0/s1
4.3 InChlKey
MLSJBGYKDYSOAE-DCWMUDTNSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2=C(C(OC2=O)C(CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C([C@H](OC2=O)[C@H](CO)O)O)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
