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
0.5513 -0.7545 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 2.9292 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 1.7823 0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7097 -0.4049 -0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1050 -0.2025 -2.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7464 -2.9628 -0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1247 0.3847 0.4619 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3203 1.6741 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6169 0.1746 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 0.5803 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8090 1.8329 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9167 -0.6441 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1865 0.0826 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 0.0720 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 0.6171 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6439 -1.8350 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 -0.1120 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 -0.5776 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0374 -1.8006 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7967 -0.1223 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3663 -0.2144 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4612 -0.4991 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 0.4315 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1816 2.5384 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1227 1.6697 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5628 0.1493 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9922 0.1416 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1269 -2.7901 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7921 -0.5499 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3595 -0.1927 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 2.5403 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 -0.1088 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 -2.7539 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5084 -0.6492 0.8499 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.4177 0.4317 1.7082 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1640 -1.3707 1.7255 H 1 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 20 2 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
M ISO 3 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[3-hydroxy-4-(trideuteriomethoxy)phenyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/i1D3
4.3 InChlKey
AIONOLUJZLIMTK-FIBGUPNXSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
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
