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
0.3131 0.6393 -0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -0.9521 1.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6898 3.0129 -1.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5339 2.8626 0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 -1.9728 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 -2.9486 1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 -1.2870 -2.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 1.1332 2.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 -1.0053 -1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5116 0.2067 1.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 -0.7807 0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6197 0.6037 -1.4539 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3191 -0.7042 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 1.8195 -0.9714 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3965 0.4608 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6904 1.7645 0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4420 -2.0205 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5243 -0.3700 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 -0.2177 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9713 -0.6883 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 0.3899 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 0.5333 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 -0.5449 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2987 0.0658 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 0.6704 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 -1.6086 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2575 -0.7393 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3620 1.8861 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 0.4821 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 0.4356 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 1.8849 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -1.7008 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 2.9499 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3626 2.7779 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1796 -2.7747 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9024 -1.1606 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 0.7503 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 1.1478 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -1.3967 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1922 -0.1738 0.6755 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
(1R,3R,4S,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-AOGLXQGOSA-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
