3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-2.4207 1.0175 0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 -1.6657 -0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 0.2513 -1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8050 -0.8336 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 2.9234 2.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6513 -2.1585 2.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9779 -3.0503 -1.9977 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1761 -2.9376 0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 0.7107 -0.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7255 -0.5262 -1.0115 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4942 0.5925 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 1.1785 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -0.2884 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6173 1.5904 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 1.8235 -0.2244 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8622 0.8023 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6820 0.5445 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 2.1587 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 1.9493 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 0.5373 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9729 -0.0056 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7179 0.9419 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 2.6211 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9052 -0.2395 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 0.1461 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2994 -0.1584 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0446 0.7892 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8464 -2.8753 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 -1.4073 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3354 0.2391 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 -1.0219 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4303 -1.7986 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 3.8201 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8126 -3.9820 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 -1.6885 3.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1963 1.5875 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3438 -0.6805 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 2.4277 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7990 2.3917 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 -0.3313 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5044 1.3696 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0201 2.2200 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 0.1158 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 0.7040 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 -0.1781 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5261 -0.5890 2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8512 1.0979 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1739 3.2295 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3683 0.1194 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0258 -1.3165 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1054 4.3396 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 4.3007 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 -3.8621 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9272 -4.9427 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 -3.9764 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6377 -3.0483 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9493 -2.4076 4.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7816 -1.6693 3.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1962 -0.7230 3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
3 16 1 0 0 0 0
3 45 1 0 0 0 0
4 13 2 0 0 0 0
5 18 1 0 0 0 0
5 48 1 0 0 0 0
6 29 1 0 0 0 0
6 35 1 0 0 0 0
7 28 2 0 0 0 0
8 32 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 19 1 0 0 0 0
14 15 1 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
15 23 1 0 0 0 0
15 38 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 40 1 0 0 0 0
22 27 2 0 0 0 0
22 41 1 0 0 0 0
23 33 2 0 0 0 0
23 42 1 0 0 0 0
24 29 1 0 0 0 0
24 43 1 0 0 0 0
25 31 2 0 0 0 0
25 44 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 34 1 0 0 0 0
29 32 2 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5,7-dihydroxy-6-[1-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate
4.2 InChl
InChI=1S/C27H24O8/c1-4-17(16-10-11-18(29)20(12-16)33-3)22-19(30)13-21-23(24(22)31)25(32)27(34-14(2)28)26(35-21)15-8-6-5-7-9-15/h4-13,17,26-27,29-31H,1H2,2-3H3
4.3 InChlKey
BOOMCYYMRWSEAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1C(OC2=C(C1=O)C(=C(C(=C2)O)C(C=C)C3=CC(=C(C=C3)O)OC)O)C4=CC=CC=C4
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
