3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-2.0888 -0.2825 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4277 -0.1935 -2.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2931 0.6295 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3269 1.8408 0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0774 1.4705 -0.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5417 -1.2620 -0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4342 0.1608 0.0334 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3394 -0.6978 -0.8471 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6844 -0.6450 -0.1353 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9707 -0.0225 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 -0.8163 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1332 0.6653 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1935 0.0202 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 0.7494 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6766 0.2263 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7435 1.1017 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 -1.1449 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 0.6060 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2099 -1.6408 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2769 -0.7653 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5164 1.2099 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 -1.7256 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3781 -1.4135 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 0.9600 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2666 -0.5354 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0827 -1.8737 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0332 -0.4514 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0846 -0.7311 -2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1097 0.6389 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 -1.0314 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 1.8085 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 2.1719 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 -1.8615 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 -2.7109 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7285 2.3772 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5101 -2.2295 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 12 2 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 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 13 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R)-2,3-dihydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C14H16O6/c15-9-3-1-8(7-11(9)17)2-6-13(18)20-12-5-4-10(16)14(12)19/h1-3,6-7,10,12,14-17,19H,4-5H2/b6-2+/t10-,12?,14-/m1/s1
4.3 InChlKey
RXKJUJBLHWQKCA-OURWLCJOSA-N
4.4 Canonical SMILES
C1CC([C@@H]([C@@H]1O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
4.5 lsomeric SMILES
-
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
