3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
1.1370 -0.2113 1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3770 -2.6259 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 -1.2412 2.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0073 -3.9023 -1.8505 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 4.3091 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4843 3.4921 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4116 0.1588 -0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6272 2.0127 -1.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9583 -0.8425 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 -0.2683 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1182 0.1304 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -2.0633 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 -0.3861 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3812 -2.7100 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9896 -0.9150 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6780 0.8484 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 1.0059 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 -0.0271 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 -2.1358 -1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5580 1.3649 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 1.0059 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 1.2216 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8810 2.1159 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 -3.5067 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 -1.7239 2.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 0.5328 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3250 3.3470 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 1.0140 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9414 -0.4875 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 1.4266 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 -0.3916 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 -2.6293 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6626 2.0490 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 1.0262 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 2.1285 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7925 2.1276 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 -3.7933 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 -4.4141 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 -3.0263 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 -4.1994 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 -0.9134 3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 -2.3196 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 -2.3969 3.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1570 -0.3919 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 5.1521 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2978 0.4343 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 27 1 0 0 0 0
5 45 1 0 0 0 0
6 27 2 0 0 0 0
7 28 1 0 0 0 0
7 46 1 0 0 0 0
8 28 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 3 0 0 0
21 34 1 0 0 0 0
22 26 2 3 0 0 0
22 35 1 0 0 0 0
23 27 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[6-(2-carboxyethenyl)-3-hydroxy-2-methoxyphenoxy]-3-methoxyphenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C20H18O8/c1-26-16-11-12(4-9-17(22)23)3-8-15(16)28-19-13(6-10-18(24)25)5-7-14(21)20(19)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)
4.3 InChlKey
GOQCNANTYPXENH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)O)OC2=C(C=CC(=C2OC)O)C=CC(=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
