3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-0.3741 -0.6527 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0389 3.1897 -0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 2.3244 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 -2.4007 0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6332 -0.9618 -0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1815 0.4565 0.3797 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8491 1.7142 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 0.8932 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9702 -0.3940 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6090 2.0446 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 0.0770 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8933 1.0825 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -0.0238 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -1.4978 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1962 -1.3112 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4662 -0.0018 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 -0.1935 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 0.1650 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 -0.3512 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4958 -0.5429 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3232 -0.6218 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4805 -2.9940 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 0.6311 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 2.5596 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 1.5860 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 -2.5020 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 0.2061 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5230 -0.1490 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 1.0766 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7005 -0.6542 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6489 0.2304 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4483 -0.4108 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 -0.7537 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7715 3.0112 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1422 -3.8236 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 -2.2710 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6437 -3.3873 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8174 -1.1135 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 10 2 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 21 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-6,8,14,18,20H,7H2,1-2H3
4.3 InChlKey
LNRAFJFUMJDPEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)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
