3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.5052 0.6667 0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8330 -2.7678 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8947 2.4707 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 -2.2463 -0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 -3.1511 -0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 1.0551 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 0.7516 -2.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4016 -0.8434 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8554 0.4364 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 -0.4218 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 -0.0348 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 -1.7061 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 -2.0033 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7867 -1.0174 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 1.5527 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 1.3832 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6217 0.1005 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 0.1793 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 0.1175 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8393 0.5454 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4627 0.6976 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7416 0.4835 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 3.7521 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7342 -0.0001 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 2.5235 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7009 -0.0261 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0163 0.0631 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -0.0455 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 0.6010 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7455 -2.4398 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 -2.9436 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4347 1.0363 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6506 3.9446 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0704 4.5007 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 3.8817 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7327 0.4450 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6058 -0.6170 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6477 -0.6200 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 13 2 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 20 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 22 2 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 29 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3
4.3 InChlKey
BWORNNDZQGOKBY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)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 |
玳玳花 |
Citrus Aurantium |
- |
杜仲 |
Eucommia bark |
Cortex Eucommiae |
广藿香 |
Pogostemon Cablin (Blanco) Benth. |
- |
绞股蓝 |
Gynostemmae Pentaphylli Herba |
- |
苏木 |
Sappan Caesalpinia |
Caesalpinia sappan |
7. 相关靶点
8. 相关疾病