3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-3.8932 1.9642 0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5631 -1.6072 0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4919 4.1080 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3908 -4.2725 -0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 1.9448 -0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5537 -0.7719 0.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8986 0.9232 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 1.2847 1.0570 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1470 0.2724 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 2.3856 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7806 -1.0425 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 1.8307 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 0.6327 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6607 -1.9507 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 2.9224 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 -0.2808 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9351 -1.6041 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 -3.2313 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 1.6346 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6447 -2.9344 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 2.5280 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 2.1356 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3382 -3.8266 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 3.0293 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 2.8329 -1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 -5.2528 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6665 -3.4715 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 0.7633 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 0.3455 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8582 -1.2913 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 0.7782 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4231 3.2215 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 1.9997 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 0.0432 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6060 -2.3192 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 1.1119 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 2.6882 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 3.5697 -2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 3.2248 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 -5.3069 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6162 -5.7576 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 -5.8218 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7252 -2.4243 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4709 -3.6444 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 -4.0908 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8081 0.9797 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -0.0750 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0108 -2.1772 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6224 -0.5497 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9334 -1.5836 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
12 19 2 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[3-(3,7-dioxo-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromen-9-yl)phenoxy]acetate
4.2 InChl
InChI=1S/C23H20O7/c1-12(2)22-21(26)15-7-8-17-20(23(15)30-22)16(10-18(24)29-17)13-5-4-6-14(9-13)28-11-19(25)27-3/h4-9,16H,10-11H2,1-3H3
4.3 InChlKey
ZPGNNOSVVNXVGO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C1C(=O)C2=C(O1)C3=C(C=C2)OC(=O)CC3C4=CC(=CC=C4)OCC(=O)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
