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
0.2810 0.6353 0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 -0.2447 1.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8461 -0.0051 -1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1607 -2.0546 1.7222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7667 3.2413 0.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 1.7025 -1.8877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -3.3913 -0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 0.8153 0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9367 -2.0210 -0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7147 2.5620 1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7440 -2.2418 -1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 2.5978 -0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3011 -2.3082 1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 0.0565 0.8589 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2304 -1.4693 0.8142 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8390 0.8865 0.9749 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6212 2.1128 0.4908 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3503 1.8503 -0.8328 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6920 0.4929 0.2310 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5048 -1.9701 -0.6094 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1881 0.5727 -0.7158 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3315 -0.5771 -0.1741 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8286 -1.4349 -1.1671 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7745 1.9815 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1621 -1.7892 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 0.3994 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 -1.8085 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5017 1.1201 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3730 2.3570 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 2.7158 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 0.1604 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 -1.6146 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6078 0.2980 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 -0.8669 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9101 -1.7221 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 -1.7282 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 3.9913 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 1.5427 -2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6136 -3.6763 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 1.5377 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6908 -2.0014 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 3.5400 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2936 -3.0381 -0.8724 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
(2R,3S,4S,5S,6R)-6-[(2R,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-GZKKCYTGSA-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
