3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-1.3686 0.9904 -1.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0913 -0.1607 1.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5947 2.6302 0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8660 -0.0639 -0.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8880 -2.6964 -0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 0.8069 -0.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0486 0.4709 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9185 0.3784 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 0.1880 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8772 0.0913 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 0.5180 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 1.3122 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -0.9669 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 -0.3878 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 -0.4172 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6040 0.5150 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5196 0.0343 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5767 -1.3785 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 -0.4446 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2279 0.9007 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3969 -0.8101 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9845 -0.8671 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3878 -0.5763 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 3.5153 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8176 -3.5821 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 1.8900 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 0.9321 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -0.6070 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4490 -1.6544 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 -0.7208 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 0.8547 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0351 1.5824 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5359 -1.2127 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6386 -0.0242 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3649 -1.3189 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0643 -1.5943 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4593 -0.7136 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 4.5200 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1065 3.2786 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4127 3.5547 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 -4.5863 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 -3.6237 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 -3.3442 -1.5804 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 9 2 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 20 1 0 0 0 0
13 18 2 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-(2,5-dimethoxy-4-methylphenyl)-6,7-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C20H18O5/c1-11-6-18(23-3)13(8-16(11)22-2)15-10-25-19-9-17-12(4-5-24-17)7-14(19)20(15)21/h4-9,15H,10H2,1-3H3/t15-/m1/s1
4.3 InChlKey
CBBWEPMUFGEDOQ-OAHLLOKOSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1OC)[C@H]2COC3=C(C2=O)C=C4C=COC4=C3)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
