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
-0.4816 1.2395 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0333 -1.4986 -1.3377 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7063 2.6293 -1.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3545 -1.3913 -0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1241 -0.0906 1.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4432 -1.7593 -0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 1.2058 2.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8459 -0.9990 -1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3182 -0.6067 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8309 0.9446 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 0.8432 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3867 -0.9127 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 1.2317 -1.0327 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9326 -0.5083 0.6452 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7334 -0.9045 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 1.0737 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7240 0.7019 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 0.4696 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1249 0.0835 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4422 0.3375 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0294 -0.5262 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 -0.0282 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2857 -0.8919 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6204 -0.6428 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 1.6250 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5898 1.5395 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7845 1.0089 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4188 -1.9891 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7246 -0.3881 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3614 0.7151 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3635 -0.6627 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 -1.2354 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 2.7793 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8835 -1.3483 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0477 -0.2689 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 0.6099 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 0.5514 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 0.8326 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7831 -0.7282 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9491 0.1754 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9994 -1.3708 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9057 -0.7527 -1.9493 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 13 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 13 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 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
(3R,5R)-1,3,5-trihydroxy-4-[(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(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14?,16?/m1/s1
4.3 InChlKey
XWRHBGVVCOSNKO-OPGYGNEESA-N
4.4 Canonical SMILES
C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)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
