3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.0913 -1.0962 -0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4390 -2.7177 -0.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5510 0.8755 -0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8995 -0.9054 1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9729 2.4748 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1758 0.5925 0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 1.2382 0.1575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7125 0.1150 -0.6071 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4136 0.7049 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 -0.6333 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 -0.1545 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1841 2.6125 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6263 1.3145 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 -1.4093 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7925 0.5528 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 0.4906 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 -1.0490 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7307 -0.8010 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 0.2410 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5515 -1.2983 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 -0.6533 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0832 1.1647 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6732 -3.4334 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2855 1.7741 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2599 1.2573 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7860 0.3490 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 2.6367 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2381 2.9038 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 3.3743 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 2.3563 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0047 1.1747 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4270 -1.5548 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6698 -1.3410 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6734 -1.9957 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 -4.4615 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1735 -3.4819 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3231 -3.0241 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8272 -1.5484 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8481 2.8782 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2479 2.1889 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8631 1.2537 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6673 2.6189 -1.4335 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 14 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 38 1 0 0 0 0
5 22 1 0 0 0 0
5 39 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 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 16 2 0 0 0 0
11 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 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 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
4.2 InChl
InChI=1S/C18H18O6/c1-9-12-6-11(18(20)21)8-15(23-3)17(12)24-16(9)10-4-5-13(19)14(7-10)22-2/h4-9,16,19H,1-3H3,(H,20,21)/t9-,16-/m1/s1
4.3 InChlKey
NKDHTUGXOHKSOC-JDNHERCYSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](OC2=C1C=C(C=C2OC)C(=O)O)C3=CC(=C(C=C3)O)OC
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
