3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.6712 1.1107 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 -3.3784 -0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 3.2616 1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7722 1.2424 -2.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6439 -2.2023 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2323 -2.2555 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 -1.1578 0.1143 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1455 -0.2631 0.9361 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0263 -0.2979 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 0.9813 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 -2.5487 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5785 -0.3399 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3378 -0.5836 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5787 2.0144 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2832 0.4427 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0189 0.4964 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4605 -1.2465 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 1.7338 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 0.4259 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 -1.3171 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2234 -0.4809 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 0.1735 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 4.2611 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 -1.0483 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8185 2.1465 -2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6660 -1.1702 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5023 -1.2233 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 -0.5236 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9950 -2.9976 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 -2.5372 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 -1.5803 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 1.1749 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 -1.8973 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6860 2.4881 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 -4.2593 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2540 -0.5358 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2739 1.0470 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6562 4.4439 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 4.0171 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 5.1934 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7273 -1.9687 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1722 -2.6996 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3331 2.7197 -3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4641 2.8672 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9956 1.6136 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1904 -0.2297 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 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 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 36 1 0 0 0 0
22 24 2 3 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
4.2 InChl
InChI=1S/C20H20O6/c1-24-15-9-13(8-14(23)10-15)19-17(11-22)16-6-12(4-3-5-21)7-18(25-2)20(16)26-19/h3-10,17,19,22-23H,11H2,1-2H3
4.3 InChlKey
ULBMBMMLJNHZBG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)C2C(C3=C(O2)C(=CC(=C3)C=CC=O)OC)CO
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
