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
1.3247 1.6254 -0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9703 -1.0565 0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6021 2.7820 0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 0.7122 2.4761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6243 -2.9513 -0.8674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 -3.4467 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4099 1.5706 -2.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8332 -0.5606 1.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3043 -1.2168 0.0143 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6083 1.1861 -0.7955 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5400 -0.2934 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 -0.9485 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6335 1.4141 0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3613 0.5302 1.5377 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3798 -2.6513 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 1.5079 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 1.2896 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9268 0.5626 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 0.2672 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 0.3786 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2952 -0.1163 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5463 0.0990 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5165 -0.3959 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6420 -0.2882 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 1.8014 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7658 -0.4740 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4934 -0.5498 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 -1.2822 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0359 -1.5344 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 1.2237 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 0.8339 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 -1.2179 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 2.9812 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2543 0.4529 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6946 -3.8861 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 1.7213 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8018 0.1583 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4945 0.6550 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2136 -0.2033 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6303 0.1819 2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3665 -0.6967 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7394 -0.4349 2.3687 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
(1R,3R,4S,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-QHAYPTCMSA-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
