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
0.3619 0.9028 -0.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -0.5534 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 0.4963 0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9074 -1.9157 -1.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 1.0399 -2.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 2.1311 -0.8853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 -2.2213 0.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 0.0133 1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4349 -1.0351 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 3.2057 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 -2.4889 1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 1.7844 2.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0099 -2.9857 0.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 0.1854 -0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9146 -0.9153 -1.2446 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8490 0.8103 -0.1929 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9337 1.6042 -0.9207 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2482 1.5115 -0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5500 1.1633 0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2125 -1.5353 -0.7278 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6210 0.0525 0.1285 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4335 -0.6965 0.7314 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2395 -0.4351 -0.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1781 2.0525 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 -2.1712 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0756 -0.2808 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 -0.4960 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 1.2419 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6351 2.6468 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1619 2.0558 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 1.7835 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5986 -2.2848 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9746 -0.4288 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2175 -0.3949 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 0.0914 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2493 -2.6045 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 0.0760 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 3.0509 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8171 -1.5593 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4094 0.4381 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1646 -0.4260 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 3.8026 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9134 -3.4540 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
5 17 1 0 0 0 0
5 37 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 21 1 0 0 0 0
8 40 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 24 1 0 0 0 0
10 42 1 0 0 0 0
11 25 1 0 0 0 0
11 43 1 0 0 0 0
12 24 2 0 0 0 0
13 25 2 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 24 1 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 25 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2-,3+,4-,5-,6-,7-,8-,11+,12+/m0/s1
4.3 InChlKey
IGSYEZFZPOZFNC-DMAJVUHCSA-N
4.4 Canonical SMILES
C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=O)O)O)O
4.5 lsomeric SMILES
[C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)C(=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
