3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-1.1249 0.7482 -0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8088 1.3557 1.9473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 -0.7094 -2.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1699 0.5328 -0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 -2.4603 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 -1.5312 0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 -2.5643 1.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3225 2.7695 -1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -0.3156 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -0.0935 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -0.4434 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 0.6616 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 -1.4341 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3714 -1.5699 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7585 -0.5092 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7692 0.5327 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1440 0.7432 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1333 -0.2987 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 0.3274 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5566 -0.4758 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 1.7436 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6121 1.7151 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2801 0.6074 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9103 2.7772 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3142 -2.0348 -2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9963 -0.0744 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 -0.9971 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 0.8593 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 2.6077 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3671 0.5836 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 -2.2474 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 -2.2226 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9159 3.2336 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 3.0922 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4784 3.1135 2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5084 -2.7666 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 -2.1557 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -2.2102 -3.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5379 -0.9723 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2303 0.6474 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9350 -0.3678 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2720 2.5814 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 14 2 0 0 0 0
8 22 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 13 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
11 14 1 0 0 0 0
11 20 2 0 0 0 0
12 21 2 0 0 0 0
13 14 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
22 23 2 0 0 0 0
23 30 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O8/c1-23-12-4-8(5-13(24-2)18(12)25-3)17-16(22)15(21)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-20,22H,1-3H3
4.3 InChlKey
LHNLHJJGLDWGFS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)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
