3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-0.4206 1.0215 -0.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1360 -1.3281 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 -1.1360 0.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 0.5459 1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5692 -0.0034 -0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8719 -2.1156 0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 -0.3091 -0.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2827 -1.2757 0.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4333 -0.2275 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6930 -0.0876 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 1.0521 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 -2.7074 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0780 0.0312 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 0.1234 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 -0.5022 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 1.2651 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 2.2990 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 2.4058 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4156 0.1998 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6186 -0.4261 -1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 -0.0751 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 1.3266 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8627 0.2155 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2155 -1.1029 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0978 0.8107 2.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 -0.6008 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4314 -0.9441 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 -3.3750 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 -2.7910 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -3.0809 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 0.3389 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7819 -0.7771 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9709 3.1919 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 3.3838 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2269 -0.6428 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6572 2.2866 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 0.2549 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9536 -0.2256 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7186 1.0657 3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4610 1.6793 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5192 -0.0776 3.2049 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 10 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 38 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 17 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
4.2 InChl
InChI=1S/C19H16O6/c1-10-17(12-3-6-13(20)15(9-12)22-2)24-14-7-4-11-5-8-16(21)25-18(11)19(14)23-10/h3-10,17,20H,1-2H3/t10-,17+/m1/s1
4.3 InChlKey
SEWMOSBQSFJLTQ-QGHHPUGFSA-N
4.4 Canonical SMILES
CC1C(OC2=C(O1)C3=C(C=C2)C=CC(=O)O3)C4=CC(=C(C=C4)O)OC
4.5 lsomeric SMILES
C[C@@H]1[C@H](OC2=C(O1)C3=C(C=C2)C=CC(=O)O3)C4=CC(=C(C=C4)O)OC
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
