3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-1.8989 -1.0293 -1.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8669 -2.3194 1.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6249 0.3863 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3144 0.1188 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 -0.5064 -0.0302 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7361 0.6049 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 -0.6281 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2137 0.4685 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 -0.2808 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 -0.3187 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3720 -1.1990 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1208 1.1572 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0627 0.8616 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 -0.4448 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4947 1.0402 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 -0.9750 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9738 0.2364 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 1.0857 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 0.1674 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1028 1.5746 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2165 -1.4460 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4333 1.6014 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 0.5500 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4311 0.3062 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0301 -1.3941 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7608 1.7852 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 1.5883 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -1.0695 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1804 1.5794 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 -1.6858 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7865 1.9922 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -2.8351 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7822 0.6573 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7170 2.4737 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8983 1.5703 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1913 1.5876 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 32 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3
4.3 InChlKey
XRVFNNUXNVWYTI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O
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
