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
-3.8430 1.5721 0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0175 0.2552 1.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 -1.4904 -1.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 -2.3979 -0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 -2.3644 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4140 1.5202 -0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 0.6029 -0.5494 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0530 0.6197 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9714 -0.7792 -0.4073 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5910 -0.3488 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 0.9924 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6459 2.0245 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9331 -0.3833 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 -1.0831 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4625 1.6501 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2503 -0.4352 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 0.9225 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0152 -1.1545 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 -0.3910 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4746 -1.0074 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7730 -0.3425 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 0.8645 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9254 -0.9378 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0456 1.4933 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1547 -0.3089 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2148 0.9067 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 0.9242 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 -1.3892 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6612 2.3907 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6736 2.0387 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0889 2.7388 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6659 -1.4179 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8918 -0.2363 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9796 -0.2794 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 2.6948 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9309 0.2509 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 -1.7322 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6093 1.4412 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 -2.6656 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2025 0.6574 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5286 -2.0633 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9383 1.3477 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8949 -1.8839 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 2.4376 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0584 -0.7761 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1143 0.9759 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 18 2 0 0 0 0
6 26 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[(2S,3S)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H20O6/c1-20(2,25)19-18(24)16-15(26-19)10-8-13(17(16)23)14(22)9-5-11-3-6-12(21)7-4-11/h3-10,18-19,21,23-25H,1-2H3/b9-5+/t18-,19-/m0/s1
4.3 InChlKey
KJPLNWFZFTXFPY-FQMXMGHCSA-N
4.4 Canonical SMILES
CC(C)(C1C(C2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)O)O
4.5 lsomeric SMILES
CC(C)([C@@H]1[C@H](C2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)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
