3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-0.1355 -0.2986 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 2.5336 -0.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8350 0.1930 2.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8100 -2.0272 -0.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 0.6609 0.3155 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7072 1.8904 -0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2224 -0.0554 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 2.9435 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 0.2744 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5694 1.6474 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 -0.2541 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 -0.5193 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4753 -0.5811 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 2.1734 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 -0.0568 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9604 1.3195 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3261 -0.9167 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7362 -1.1816 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6341 -1.3803 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 -0.9454 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 -2.2728 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1212 -3.1467 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 0.9682 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 1.6124 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 3.2630 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 3.8388 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7775 2.5786 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 -0.3836 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2858 -1.6442 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0202 3.2436 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9607 1.7454 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0268 -1.0723 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9696 -1.5424 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8521 -0.4789 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 -0.0336 2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0114 -2.7813 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3077 -2.0765 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9413 -3.9464 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0084 -2.5905 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3350 -3.6033 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3S)-2-methyl-6-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C18H18O4/c1-3-4-12-5-8-16-17(9-12)22-18(11(2)21-16)14-7-6-13(19)10-15(14)20/h3-11,18-20H,1-2H3/b4-3+/t11-,18+/m0/s1
4.3 InChlKey
ZSFCGNNMMPZMQV-SBBBXNJMSA-N
4.4 Canonical SMILES
CC=CC1=CC2=C(C=C1)OC(C(O2)C3=C(C=C(C=C3)O)O)C
4.5 lsomeric SMILES
C/C=C/C1=CC2=C(C=C1)O[C@H]([C@@H](O2)C3=C(C=C(C=C3)O)O)C
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
