3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
-0.3788 3.0946 0.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 -1.0644 -1.6699 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9186 -1.1732 -1.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 4.2036 -0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6326 -3.1984 -1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0709 1.0172 -1.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1549 0.9602 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 0.2977 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 2.4784 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 2.0016 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0522 -0.1126 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0148 -0.3013 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0471 -0.1570 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 0.1973 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 3.3224 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2428 1.9913 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7417 -0.5085 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 0.9159 1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -1.3183 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 -1.1016 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 -2.3026 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1639 -0.6065 1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 -2.2808 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0274 -1.3885 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6771 -1.7905 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 -1.2921 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0933 -1.8841 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 0.5450 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 2.5584 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6362 2.9292 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 -0.9727 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 0.4939 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 0.6199 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3148 2.8077 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8792 0.9365 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 -3.1734 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5862 -0.1531 2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7196 -0.5455 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5974 -1.3791 2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6217 -2.3051 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2720 -2.2567 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 -1.3651 3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0058 -2.4188 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 23 1 0 0 0 0
4 15 2 0 0 0 0
5 23 2 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 28 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 26 1 0 0 0 0
22 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 27 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(2H-chromen-3-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
4.2 InChl
InChI=1S/C22H16O5/c1-12-8-19(23)27-22-15(12)6-7-18-21(22)16(10-20(24)26-18)14-9-13-4-2-3-5-17(13)25-11-14/h2-9,16H,10-11H2,1H3
4.3 InChlKey
FOTADDWEKVOJDE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC3=C2C(CC(=O)O3)C4=CC5=CC=CC=C5OC4
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
