3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 1 0 0 0 0 0999 V2000
-1.3546 3.9422 -0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 -0.8546 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 1.6466 1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3284 4.8753 -1.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0143 2.1021 1.7529 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -0.0935 -2.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1803 -0.4971 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5416 -1.2042 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 1.3681 -1.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5695 1.5036 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 2.5634 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 1.2161 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 2.7822 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 0.3970 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 0.5854 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3399 3.8883 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0507 0.4302 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1923 2.9782 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8957 1.8727 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 1.7485 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 0.3113 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1614 -0.5926 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1717 0.9283 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 -1.9651 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5920 -1.9089 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3462 -0.4081 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 -3.2504 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2613 0.8290 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4347 -0.5055 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3925 0.1115 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 -4.1864 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5424 -3.5283 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9782 -5.4005 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0485 -4.7423 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6694 -5.6785 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6182 -1.2637 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 0.4760 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9727 2.5235 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 2.5507 -2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5325 3.9845 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2573 2.3475 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 -2.7927 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3929 -0.8937 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 1.3068 2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4265 1.2659 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2034 0.0738 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5885 -3.9861 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 -2.8099 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 -6.1290 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 -4.9588 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 -6.6236 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4139 -1.8576 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3254 -1.7823 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0352 -0.2704 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 16 2 0 0 0 0
5 19 1 0 0 0 0
5 45 1 0 0 0 0
6 17 2 0 0 0 0
7 22 2 0 0 0 0
8 29 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 20 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 25 1 0 0 0 0
23 28 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 42 1 0 0 0 0
26 29 2 0 0 0 0
26 43 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 44 1 0 0 0 0
29 30 1 0 0 0 0
30 46 1 0 0 0 0
31 33 1 0 0 0 0
31 47 1 0 0 0 0
32 34 2 0 0 0 0
32 48 1 0 0 0 0
33 35 2 0 0 0 0
33 49 1 0 0 0 0
34 35 1 0 0 0 0
34 50 1 0 0 0 0
35 51 1 0 0 0 0
36 52 1 0 0 0 0
36 53 1 0 0 0 0
36 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-10-(6-methoxy-4-oxochromen-3-yl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C28H18O8/c1-33-15-7-8-21-17(9-15)27(32)18(13-34-21)16-10-24(31)35-23-12-20(30)26-19(29)11-22(36-28(26)25(16)23)14-5-3-2-4-6-14/h2-9,11-13,16,30H,10H2,1H3
4.3 InChlKey
SJAYSISSMATSJC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)OC=C(C2=O)C3CC(=O)OC4=C3C5=C(C(=C4)O)C(=O)C=C(O5)C6=CC=CC=C6
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
