3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-4.6206 -1.2332 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 -2.2928 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 2.3161 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 1.6102 0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2898 0.3164 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -0.3082 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0178 0.5949 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3398 -0.7570 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3419 1.1472 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 0.9924 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6652 0.0351 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0784 1.5768 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6006 -0.4788 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4901 -0.7580 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -1.3117 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 -1.7101 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7547 0.4344 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7505 -0.6636 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 -1.9119 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1999 -0.4074 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 -0.1633 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8975 -0.4074 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 3.0845 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2552 0.0794 -1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2710 -0.1645 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 0.0791 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9383 0.3014 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1423 1.8738 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8589 2.6298 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5074 0.1339 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8997 -1.5261 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0518 -0.2041 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7872 -1.8101 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3919 -0.1578 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8612 -0.6858 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 -2.7617 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -2.7877 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 -0.1584 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 -0.5947 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 3.3256 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 2.5595 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 4.0199 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7786 0.2688 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7484 -0.1792 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9990 0.5085 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 -0.6860 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5615 1.0958 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 23 1 0 0 0 0
4 17 2 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 16 1 0 0 0 0
9 12 2 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 25 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C22H20O5/c1-22(2)10-9-15-17(27-22)11-18-19(21(15)25-4)20(23)16(12-26-18)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3
4.3 InChlKey
WRINUBCCCQLTPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC=C(C=C4)OC)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
