3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
0.0538 0.6935 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8898 -0.5732 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 3.1241 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9205 2.2644 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7330 -2.0385 -1.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6458 -2.7358 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 -1.1064 1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 2.2519 -0.5878 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 -2.4795 0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1898 -0.0577 -0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 -0.6212 -0.0113 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3508 0.7409 0.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9474 -0.6054 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 1.8893 -0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1036 0.5508 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5011 1.9063 -0.3917 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0236 -1.9098 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 -0.2824 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 -0.2237 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 -1.3903 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 0.9967 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0983 1.0528 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2756 -1.3342 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 -0.1126 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4914 0.9214 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 -0.8303 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 -1.4447 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 1.8047 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1831 0.5755 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9728 0.4204 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 2.6865 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4180 -1.2691 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8477 3.8381 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6478 1.5606 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0826 -2.8759 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4584 -2.3415 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 1.9172 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6032 2.1052 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4400 -3.2246 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5560 -0.9575 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 32 1 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
9 23 1 0 0 0 0
9 39 1 0 0 0 0
10 24 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1
4.3 InChlKey
LDPLFHGGZNSKDS-FTBFGRRBSA-N
4.4 Canonical SMILES
C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)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
