3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-0.5423 0.9421 -0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 -0.7007 1.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 3.2018 -0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 2.1091 0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0786 -2.2074 -1.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8550 -2.9553 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 -0.8024 1.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0530 0.0895 -0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 -0.7332 -0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9360 0.8486 0.2292 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4009 -0.5607 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6852 0.3512 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 1.9096 -0.5697 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2163 1.7696 -0.4320 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3420 -2.0827 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2581 0.0521 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6529 0.3018 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 -0.4575 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 -0.3140 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5085 0.8772 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9295 -1.3726 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8551 1.0134 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2762 -1.2363 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7390 -0.0434 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0630 1.0353 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0792 -0.7713 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9429 -1.3456 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7550 0.2677 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5735 0.2129 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 1.8363 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 2.4907 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7362 -1.3336 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 3.8596 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2692 1.4501 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 -3.0841 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 1.0901 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 -1.2528 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8619 1.7327 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5840 -2.3088 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2047 1.9496 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9600 -2.0630 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1969 0.9771 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 24 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 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-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1
4.3 InChlKey
BMRSEYFENKXDIS-OTCYKTEZSA-N
4.4 Canonical SMILES
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)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
