3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-0.1271 0.2057 -0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 2.3231 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 2.0140 -0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3341 -0.4794 0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 -3.2065 0.3386 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 -3.5287 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8358 1.7718 1.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3802 0.5858 -0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7649 -1.2615 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2213 -0.0091 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 -0.8713 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 1.0939 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 -2.4066 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 -1.4218 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 -2.1309 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4413 0.9381 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3964 -0.4879 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 -0.3175 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9594 0.4705 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1715 -1.0827 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 0.8343 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5095 -0.7192 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0723 0.2394 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2154 3.1474 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7201 2.2823 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9075 -0.3147 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 2.3311 2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -2.3948 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3123 0.8981 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 -1.8269 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1016 -1.1895 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 -3.9851 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4587 2.6686 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 3.3604 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 4.0919 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3616 3.1672 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8756 2.4871 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3051 1.4406 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9873 -0.4659 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5018 -1.0560 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 0.6960 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7563 0.0726 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5675 3.0576 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1441 2.8830 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 1.5733 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 13 2 0 0 0 0
7 21 1 0 0 0 0
7 27 1 0 0 0 0
8 23 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 12 2 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 31 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
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7,8-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O8/c1-23-12-7-9(5-6-11(12)20)16-15(22)14(21)10-8-13(24-2)18(25-3)19(26-4)17(10)27-16/h5-8,20,22H,1-4H3
4.3 InChlKey
WZBSKSHQKMJJHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=CC(=C(C(=C3O2)OC)OC)OC)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
