3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-3.3054 -0.1049 -0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 0.6790 1.4515 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4659 -2.0168 1.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7040 -2.7212 -1.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 -1.2647 2.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6206 -0.4054 -3.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 -0.0713 0.4479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 3.2895 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0404 4.2485 -0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 3.7366 -0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3619 -3.4956 0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -1.9041 0.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2179 -1.5807 -0.8004 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3924 -0.8064 1.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8427 -1.1954 -1.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0774 -0.4414 0.7661 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9215 -0.7554 -2.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 1.1586 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 0.3196 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 2.4747 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9960 0.7998 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0948 2.1146 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 2.9579 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 2.5950 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2751 0.3757 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 1.6187 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3469 -0.6393 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6763 -0.2493 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 -1.9943 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6884 -1.2084 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0481 -2.9533 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3744 -2.5602 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 -2.8782 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9375 -0.7676 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0309 0.0784 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1422 -2.0394 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3836 -1.2899 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 0.1251 -2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2977 -1.5548 -3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9132 -2.7112 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 -3.4458 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 -2.0523 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2937 0.2996 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 -0.7012 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 1.9620 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 4.1602 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 4.4647 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9596 0.7912 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0121 -2.3281 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7173 -0.8901 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 -4.0048 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2154 -3.0476 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 46 1 0 0 0 0
9 23 1 0 0 0 0
9 47 1 0 0 0 0
10 24 2 0 0 0 0
11 32 1 0 0 0 0
11 52 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1
4.3 InChlKey
VUGRLRAUZWGZJP-IAAKTDFRSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
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 |
| 车前 |
Asiatic Plantain Equivalent plant: Plantago major |
Plantago asiatica |
| 车前草 |
all-grass of Rippleseed plantain |
Herba Plantaginis |
| 车前子 |
seed of Asiatic pantain |
Semen Plantaginis |
| 竹叶椒 |
Bambooleaf Pricklyash |
Zanthoxylum planispinum |
7. 相关靶点
8. 相关疾病
