3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
5.2753 0.3287 -0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1166 0.2675 1.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 2.1230 -1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 -1.4417 1.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 -0.4409 1.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9337 -0.3100 -1.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4863 1.5791 1.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7144 -0.9016 -0.3581 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1316 -0.7111 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -1.2629 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5457 -0.5037 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9393 0.3985 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6714 -2.0094 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0616 -0.2145 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 -0.5550 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0526 1.2853 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3150 0.3260 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 1.2391 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0975 0.3156 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 1.2765 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4628 2.0824 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 1.3370 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 0.5440 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7189 0.6207 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8880 2.2069 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7022 -0.2283 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1626 1.4905 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2472 2.2836 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1991 -1.3943 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0645 -2.7085 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6486 -3.7352 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3443 -3.2877 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 -1.6778 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0186 -0.9003 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5495 -2.3420 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6987 -1.8744 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6706 -2.8235 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0890 -2.3241 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7666 0.7783 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0773 -0.9038 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0873 -0.1062 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3791 1.9893 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0290 0.3862 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9517 -1.3778 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0278 2.8150 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 2.8315 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5718 0.3883 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3063 -0.5383 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5789 2.9655 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7560 -1.1181 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9679 -0.2907 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 2.2307 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3721 -4.3619 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1664 -3.2806 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8575 -4.3787 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0447 -3.8511 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8637 -2.5408 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5589 -3.9725 -1.2420 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 9 1 0 0 0 0
2 43 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 44 1 0 0 0 0
5 19 2 0 0 0 0
6 23 1 0 0 0 0
6 51 1 0 0 0 0
7 27 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C25H26O7/c1-12(2)5-6-14-17(26)8-7-13(22(14)27)16-11-31-19-10-18-15(23(28)21(19)24(16)29)9-20(32-18)25(3,4)30/h5,7-8,10-11,20,26-28,30H,6,9H2,1-4H3/t20-/m1/s1
4.3 InChlKey
BBJBSCHGUMCQQR-HXUWFJFHSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC4=C(C[C@@H](O4)C(C)(C)O)C(=C3C2=O)O)O)C
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
