3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.2567 -0.5780 0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9656 -2.5646 -0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3695 0.5759 -1.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 2.4652 0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5473 3.2065 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6806 -2.0762 -0.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7893 -0.5975 2.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 -0.2340 -1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1015 0.9934 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 -0.2795 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6251 0.4344 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 0.0035 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 -1.3164 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1702 2.0676 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2573 1.6963 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4724 1.2398 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8599 0.0911 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 -1.0744 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -0.4972 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3324 0.2009 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1923 -0.3163 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 -0.9048 1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 -0.8143 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8797 -3.4578 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 1.7364 -2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 2.4668 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4000 0.3916 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -1.2947 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7455 -1.1353 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 3.1043 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5877 -1.7259 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 -0.9638 3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 -3.6414 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 -3.0567 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4715 -4.4074 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2338 2.3408 -2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7390 1.4490 -3.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4696 2.3498 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8866 -0.5582 -1.4965 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 13 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
5 14 2 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 19 1 0 0 0 0
7 32 1 0 0 0 0
8 21 1 0 0 0 0
8 39 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
12 19 2 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 27 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 28 1 0 0 0 0
23 29 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
4. 国际命名与标识
4.1 IUPAC Name
2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O8/c1-23-15-8(19)4-3-7(18)14(15)12-6-10(21)13-9(20)5-11(22)16(24-2)17(13)25-12/h3-6,18-20,22H,1-2H3
4.3 InChlKey
CPFJPTACQDZPLS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 川黄芩 |
St Johnswortleaf Skullcap |
Scutellaria hypericifolia |
| 大金钱草 |
Christina Loosestrife |
Lysimachia christinae |
| 甘肃黄芩 |
Rehder Skullcap |
Scutellaria rehderiana |
| 黄芩 |
root of Baikal skullcap |
Radix Scutellariae |
| 粘毛黄芩 |
Viscidhair Skullcap |
Scutellaria viscidula |
7. 相关靶点
8. 相关疾病
