3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-0.0545 1.1297 -0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6131 -1.5193 -0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3307 -2.9647 -0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2521 -3.1433 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6598 0.9391 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7886 -2.5695 1.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8438 0.9208 1.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 0.4616 -0.5884 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4388 -0.8511 0.1787 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2537 -1.7434 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -1.0504 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4122 1.4226 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 0.3459 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 -1.7814 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2851 1.0135 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3245 2.3296 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 1.3991 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4704 0.2864 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 -1.1081 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 3.2134 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6000 2.2829 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1938 -2.3562 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 3.1901 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 -2.9901 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2823 1.2127 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5794 1.9302 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2331 0.2804 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4479 -0.6558 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 2.1005 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 2.3596 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 0.6972 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 -1.6707 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3079 3.9175 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 2.2645 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3300 3.8777 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 -3.5038 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 -2.2163 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8782 -3.6482 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1435 -3.5870 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3899 2.8841 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0609 2.1268 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2445 1.3062 -0.2518 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 22 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 36 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
6 22 2 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
19 32 1 0 0 0 0
20 23 2 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
23 35 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R)-7-acetyloxy-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate
4.2 InChl
InChI=1S/C19H16O7/c1-10(20)24-13-8-14(22)16-15(9-13)26-18(12-6-4-3-5-7-12)19(17(16)23)25-11(2)21/h3-9,18-19,22H,1-2H3/t18-,19+/m1/s1
4.3 InChlKey
JHHPBJCBJRYFGP-MOPGFXCFSA-N
4.4 Canonical SMILES
CC(=O)OC1C(OC2=CC(=CC(=C2C1=O)O)OC(=O)C)C3=CC=CC=C3
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)OC(=O)C)C3=CC=CC=C3
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
7. 相关靶点
8. 相关疾病
