3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
0.6382 -0.7083 -0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8311 -2.2859 -0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 2.4152 -0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7913 0.3059 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5676 3.1827 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 0.9017 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 -0.4065 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 0.3356 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 1.1498 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 2.0111 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5936 -1.4769 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2114 1.6344 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9671 -1.2333 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4466 0.0771 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 -0.1006 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9228 0.6720 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3398 -1.2884 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2553 0.2599 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 -1.7008 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6298 -0.9266 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 -2.8179 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2214 -2.4982 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 2.4487 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6682 1.5906 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 -1.9071 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0005 0.8597 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9644 -2.6237 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 3.0707 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6671 -1.2481 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9393 1.2673 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9582 -3.6423 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 -3.2043 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7961 -2.0548 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 28 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 29 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3
4.3 InChlKey
ZTHLHHDJRXJGRX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)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 |
| 木蝴蝶 |
Indian Trumpetflower Seed |
Semen Oroxyli |
| 香薷 |
all-grass of Haichow Elsholtzia |
Herba Elsholtziae |
7. 相关靶点
8. 相关疾病
