3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
0.9481 -0.4597 -0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5347 -2.5139 0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5043 1.8492 -0.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3746 -0.6471 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3065 -2.3024 -0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8697 2.3613 0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 3.2911 0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 0.2935 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1119 0.6275 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 1.0036 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 -0.2522 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5407 1.8847 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 2.1607 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 1.2352 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7649 -0.9658 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 1.1561 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 -1.2814 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 0.9196 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 -1.3656 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 -0.3388 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 -1.2177 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 0.0406 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5265 -3.4184 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 2.7293 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8726 -1.2312 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -3.5581 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1145 2.7308 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 2.2166 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0140 -1.6635 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 -2.3168 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1598 0.1499 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2083 3.0579 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 -4.3477 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 -3.0478 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 -3.6717 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2738 3.3262 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6108 2.1650 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7565 3.4044 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3718 -2.1833 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7373 -0.5490 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9420 -1.4196 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 -3.5588 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 -3.8584 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4445 -4.3081 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 16 1 0 0 0 0
6 32 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 2 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 19 2 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
21 22 2 0 0 0 0
22 31 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C19H18O7/c1-22-11-7-12(20)18-13(21)9-14(26-15(18)8-11)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3
4.3 InChlKey
FLCVGMVLNHYJAW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 半枝莲 |
all - grass of Barbed Skullcap |
Herba Scutellariae barbatae |
| 栀子 |
fruit of Cape Jasmine |
Fructus Gardeniae |
7. 相关靶点
8. 相关疾病
