3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-0.0650 0.7089 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 -2.7186 0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 2.8424 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5240 -0.0462 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 -2.2339 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4594 2.4916 0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 -3.1178 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0110 0.8206 -1.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2051 1.1352 0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 -0.8122 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4121 0.4712 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 -0.3758 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0411 -1.9674 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4066 -1.6624 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 1.5833 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 -0.9940 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 0.0194 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 0.1199 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6344 1.4061 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 0.2376 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8150 0.1765 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2969 0.6121 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1560 0.5506 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8968 0.7685 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 -3.0675 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4038 3.4602 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0829 -0.1041 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6916 -0.3040 -2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4940 0.1299 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 0.0109 2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6108 0.6692 2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -2.9235 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3811 2.1814 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3815 -3.9056 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 -2.2537 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8207 -3.4019 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 2.8799 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 3.5675 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 4.4554 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 -0.9754 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1680 -0.1998 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8608 0.8102 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4474 1.1935 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 -1.0874 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4268 -0.6970 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2159 0.0226 -3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 16 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 13 2 0 0 0 0
8 22 1 0 0 0 0
8 28 1 0 0 0 0
9 24 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 15 2 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
21 30 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 31 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,8-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O9/c1-24-10-7-8(5-6-9(10)20)15-18(26-3)13(22)11-12(21)17(25-2)14(23)19(27-4)16(11)28-15/h5-7,20-21,23H,1-4H3
4.3 InChlKey
DEQJJTUOVGHXHW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)OC)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
