3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
0.5915 1.6694 0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 1.3426 0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0299 2.5591 -0.9302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3853 -2.3859 0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9369 -2.5308 -0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 1.5925 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 -0.3073 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 1.0213 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 1.9544 0.3414 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1883 -0.7948 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7145 -0.4616 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4196 -1.1630 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7323 0.9246 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 0.0637 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -1.1722 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1264 -0.4837 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 1.6122 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 -2.0752 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1437 0.9064 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 -0.3592 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8719 -2.4942 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8799 -1.6404 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 -1.2329 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1299 3.4550 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 2.7440 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 2.6956 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 -2.7753 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 0.3107 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1213 -3.4915 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9143 -1.9704 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2914 -0.5776 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -1.9196 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4414 -1.7941 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0030 4.1964 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 2.9157 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1736 3.9830 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8383 -2.8827 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1354 2.5431 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 12 2 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 19 1 0 0 0 0
6 38 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
13 17 1 0 0 0 0
14 20 2 0 0 0 0
15 16 2 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
20 22 1 0 0 0 0
20 28 1 0 0 0 0
21 22 2 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,11-dihydroxy-6-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one
4.2 InChl
InChI=1S/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3
4.3 InChlKey
TXTGITRXQUOAJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=CC=CC=C4OC3OC)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
