3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
-0.9071 1.7901 0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 1.9619 -0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9984 3.5331 -0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 -2.1836 -0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7539 -2.6583 -0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5983 1.1396 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2368 -1.1690 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 -0.0169 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 1.2867 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1347 -0.3595 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -0.4595 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4548 2.3434 0.2339 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4099 -0.9954 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9547 0.9121 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 0.6619 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8862 -1.3091 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1719 -0.7738 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 1.4469 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 -1.6531 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 0.6021 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4471 0.3942 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 -1.9209 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9036 -0.9001 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3660 -1.6728 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6154 2.5826 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3798 2.5194 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9461 -2.4819 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1519 1.2014 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 -2.9341 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1080 -2.7305 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9533 -1.5883 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9948 -1.4145 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 4.2851 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8224 -2.9202 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2825 0.4553 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7212 -0.3458 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 20 1 0 0 0 0
6 35 1 0 0 0 0
7 23 1 0 0 0 0
7 36 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 25 1 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 22 2 0 0 0 0
19 27 1 0 0 0 0
21 23 2 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6,9,11-tetrahydroxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one
4.2 InChl
InChI=1S/C17H12O7/c1-6-9(19)5-11-13(14(6)20)15(21)12-8-3-2-7(18)4-10(8)24-17(22)16(12)23-11/h2-5,17-20,22H,1H3
4.3 InChlKey
NCWLTPKGFNPAMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3O)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 |
| 黄细辛 |
Diffuse Boerhavia |
Boerhavia diffusa |
7. 相关靶点
8. 相关疾病
