3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.2201 -1.2455 0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6227 0.9864 -1.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 2.2879 0.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 -2.2802 -0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6050 -2.8413 -0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5196 0.2349 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5107 1.0468 0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2832 -0.2764 0.0916 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0011 0.9390 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 1.6104 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 0.5792 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 -0.7656 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5155 0.1111 -1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5376 -0.9946 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 0.9706 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2491 0.0273 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -1.7131 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 -1.3010 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1587 0.3899 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 -0.5381 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 -1.9682 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5279 -0.1185 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8487 3.0994 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1733 0.2498 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 -0.0948 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 0.6418 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5591 0.2972 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2045 0.6655 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8174 1.6699 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9233 0.5984 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 2.1855 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 2.3111 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6434 0.5993 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 -0.7765 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7754 -1.8660 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4135 -0.3385 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3694 -1.3806 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1731 -2.7590 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 1.4319 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7631 1.2151 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 4.1162 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 3.1304 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 2.7350 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7331 -0.3799 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0166 0.9290 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0938 0.3132 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1299 0.5214 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7957 1.2667 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 21 2 0 0 0 0
6 24 1 0 0 0 0
6 47 1 0 0 0 0
7 28 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-7-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-5-methoxy-2-methyl-3,4-dihydropyrano[3,2-g]chromen-8-one
4.2 InChl
InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3/t21-/m1/s1
4.3 InChlKey
MOBCUWLJOZHPQL-OAQYLSRUSA-N
4.4 Canonical SMILES
C[C@@]1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)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
