3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-0.7272 0.7596 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3240 -2.7694 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3589 -3.0034 0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 0.7270 2.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 0.3352 -2.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0196 2.7580 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5126 0.8322 0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 -0.3937 -0.4102 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3851 -1.6350 0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4910 -0.0658 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8630 -1.8833 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 -0.6744 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 0.5775 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 -0.0148 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 0.1827 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0937 -0.7785 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8671 1.7319 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 0.4835 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6842 0.2860 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 1.6312 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8700 0.3782 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1919 0.5352 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1726 -0.5559 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2186 -1.5220 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 -0.2086 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3466 0.1565 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5895 -1.7441 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 2.7107 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 -3.5170 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9532 0.2897 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7816 0.9179 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 0.1368 -3.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9585 2.5038 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9387 0.8232 -0.6113 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 29 1 0 0 0 0
3 11 2 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 21 2 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 22 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
21 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H
4.3 InChlKey
VSJCDPYIMBSOKN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)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 |
| 刺槐花 |
Black Locust Flower |
Robinia pseudoacacia |
7. 相关靶点
8. 相关疾病
