3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-0.5737 0.7038 -0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 -1.7733 0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7382 0.3603 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3522 -2.8996 0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7669 2.8983 -0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1849 1.7174 1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 -0.5902 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 -0.4492 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 0.6104 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 -0.2350 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8284 -1.8134 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 -1.6608 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0110 -0.6261 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6645 1.7853 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2308 0.6489 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4106 -0.9160 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0592 1.7537 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7307 0.5505 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 0.8518 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 0.1709 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 -0.7130 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4614 -0.3745 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2432 -2.5468 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1438 2.7237 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 1.1797 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9596 -1.6050 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8179 0.5246 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3316 -1.2748 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1116 -2.5218 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 2.6937 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4934 2.0956 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3932 -1.4543 -0.9516 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1607 -0.0926 -2.1371 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5168 -0.1024 -1.0168 H 1 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 19 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 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
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 21 2 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
18 27 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 28 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
M ISO 3 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[3-hydroxy-4-(trideuteriomethoxy)phenyl]chromen-4-one
4.2 InChl
InChI=1S/C16H12O6/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/h2-7,17-19H,1H3/i1D3
4.3 InChlKey
MBNGWHIJMBWFHU-FIBGUPNXSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C=C(C=C1)C2=CC(=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
