3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
4.3738 -0.5866 -1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 2.3328 1.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1690 2.3755 -0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1693 -0.6312 -0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 -0.8235 -0.5584 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6714 0.0894 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 -2.3168 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2871 1.5630 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 -2.7396 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 1.7805 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9358 -2.4928 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 1.9589 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 1.8028 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 2.1597 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 -1.7051 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 2.0035 -1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 2.1820 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3176 -1.4253 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6498 -1.6294 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 -0.9548 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9442 -1.3628 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5743 -0.6880 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 -0.8921 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4104 -0.6099 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7421 0.0451 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1368 -0.2653 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 -2.9053 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3959 -2.5772 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5343 2.1145 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 2.0140 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4337 -3.8178 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4959 -2.2656 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -3.0179 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2884 0.3372 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2240 1.9378 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 1.6725 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3367 -1.2217 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 2.0188 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 -1.9723 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 -0.7900 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8812 2.2767 2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -1.5180 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3145 -0.3207 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2699 2.3475 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 -0.3132 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 34 1 0 0 0 0
2 14 1 0 0 0 0
2 41 1 0 0 0 0
3 17 1 0 0 0 0
3 44 1 0 0 0 0
4 23 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+
4.3 InChlKey
RECNHCLFPNYLCU-HNQUOIGGSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CCCC(CCC2=CC(=C(C=C2)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/CCC(CCC2=CC(=C(C=C2)O)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
