3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-3.4550 -1.0037 0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2472 1.7928 0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3100 0.6887 -1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1650 -1.0224 -2.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 -2.7913 -0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0187 -2.7122 1.7801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 2.6618 -1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3397 1.9445 1.7714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 0.5889 -0.6942 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8202 -0.6102 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5854 1.8871 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 -2.2256 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -1.5250 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -2.0722 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4893 -1.7122 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 -2.0279 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 -3.1135 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 -2.3279 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 2.2166 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 -2.6001 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 -3.3008 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 2.2717 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9686 2.0417 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1524 2.3879 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 1.4160 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 3.0173 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 1.3059 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8422 2.9073 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0844 2.0517 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4040 -0.1348 -3.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3159 0.4401 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4027 -1.4488 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 -0.3785 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7314 2.7573 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2402 2.0537 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3666 1.4394 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5437 -0.8455 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5239 -1.5945 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5746 -3.6941 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 -2.7847 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 -3.9983 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 1.6499 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 2.7985 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 0.8004 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 3.6893 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 0.6332 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6473 3.4934 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7960 -3.4384 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6623 -0.6742 -3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 0.6747 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 0.3314 -3.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9359 2.5292 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 20 1 0 0 0 0
5 48 1 0 0 0 0
6 14 2 0 0 0 0
7 19 2 0 0 0 0
8 29 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
15 20 2 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C22H22O8/c1-28-20-12-16(4-9-19(20)25)6-11-22(27)30-14-18(24)13-29-21(26)10-5-15-2-7-17(23)8-3-15/h2-12,18,23-25H,13-14H2,1H3/b10-5+,11-6+
4.3 InChlKey
GRWHNBXHXKFRHQ-YOYBCKCWSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCC(COC(=O)C=CC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC(COC(=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
