3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
0.0809 -0.7903 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3529 2.5900 0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 2.0542 0.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3955 -0.1102 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 -2.5940 -0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 2.9500 0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8427 -1.5334 -1.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3611 -1.1287 0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 2.4724 -1.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3780 -3.0193 1.8001 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8825 1.0255 -0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 0.6810 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2719 -0.5721 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9151 0.2807 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2284 0.8443 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 1.5402 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9609 1.8245 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 -0.0901 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0861 -1.6721 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 -0.2574 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 -1.5131 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 -0.6427 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1033 0.1117 1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2795 -0.9933 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0414 -0.7916 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4533 -0.2392 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7336 3.2183 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9924 2.8108 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0287 -0.4443 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -3.2986 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6522 4.1177 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 -1.7068 -2.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5232 -4.4646 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2236 -0.0957 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6473 -0.5638 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6431 -2.6507 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2917 -0.7736 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6623 0.5337 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 -0.0811 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 2.5336 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8653 3.6331 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 4.0473 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8635 0.2474 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4356 -1.4580 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 -0.3469 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6358 3.9344 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7816 4.6980 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 4.6871 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 -2.1471 -3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6270 -0.7474 -3.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 -2.4146 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4137 -4.1073 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9496 -5.1440 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8379 -5.0057 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7878 -1.4069 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3103 0.2495 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8980 -0.8495 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 27 1 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 20 1 0 0 0 0
4 29 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 17 2 0 0 0 0
7 24 1 0 0 0 0
7 32 1 0 0 0 0
8 25 1 0 0 0 0
8 34 1 0 0 0 0
9 28 2 0 0 0 0
10 30 2 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 19 2 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 26 2 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 31 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 33 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 35 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(5,7-diacetyloxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
4.2 InChl
InChI=1S/C24H22O11/c1-11(25)32-15-8-7-14(9-16(15)29-4)21-24(31-6)20(28)19-17(35-21)10-18(33-12(2)26)22(30-5)23(19)34-13(3)27/h7-10H,1-6H3
4.3 InChlKey
DGHDHYGZDLRGBT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)OC(=O)C)OC)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
