3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
1.2747 -2.2332 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 1.5573 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7904 -1.1864 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 -4.0449 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3097 0.0068 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0368 -0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4220 -0.8332 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 0.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 1.3902 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 -0.3369 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1431 -1.9240 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 1.9022 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 -2.8269 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 0.4984 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 0.4992 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1084 1.1992 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1080 1.1999 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 1.5500 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3047 2.9791 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 2.0924 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1116 -2.4186 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 2.9840 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4449 0.2335 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 0.2349 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 1.4721 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5774 1.4734 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6502 2.0957 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 -0.6563 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3742 3.2144 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 3.4180 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 3.4193 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
13 23 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-hydroxy-7-methoxy-4-phenylchromen-2-one
4.2 InChl
InChI=1S/C16H12O4/c1-19-13-8-7-11-12(10-5-3-2-4-6-10)9-14(17)20-16(11)15(13)18/h2-9,18H,1H3
4.3 InChlKey
QQDFIARNUQLEPL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C(=CC(=O)O2)C3=CC=CC=C3)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
