3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
1.1344 -1.5928 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 1.1350 0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 2.5084 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5837 2.6040 0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 2.2000 -1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8714 -1.5538 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 -0.8896 0.4599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2112 0.4334 -0.2860 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0204 1.2858 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2176 -1.8121 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 0.5512 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 -0.8454 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 2.6968 0.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9501 1.9981 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1712 1.6941 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5118 1.2436 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4855 -1.5518 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2917 -1.7589 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2367 -2.7137 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 3.4837 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7113 0.5315 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6985 -0.8633 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 0.8945 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3849 -2.6074 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 -3.5622 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 -3.5091 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0935 -0.7175 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 0.2458 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5484 3.3991 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 0.9985 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9815 2.2377 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 -2.6392 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 -1.0622 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4212 -2.7661 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 2.8265 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7412 4.1532 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3311 4.0959 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6595 1.0634 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5619 0.2421 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0110 0.2607 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1904 1.5583 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2216 -2.5651 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 -4.2618 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 -4.1688 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6962 2.9931 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 -2.5068 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 9 2 0 0 0 0
4 16 1 0 0 0 0
4 45 1 0 0 0 0
5 14 2 0 0 0 0
6 22 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
15 23 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 32 1 0 0 0 0
18 24 1 0 0 0 0
18 33 1 0 0 0 0
19 25 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] 2-methylbutanoate
4.2 InChl
InChI=1S/C20H20O6/c1-3-11(2)20(24)26-19-17(23)16-14(22)9-13(21)10-15(16)25-18(19)12-7-5-4-6-8-12/h4-11,18-19,21-22H,3H2,1-2H3/t11?,18-,19+/m1/s1
4.3 InChlKey
ZDDSHWOLTYMTJG-VEQZCADJSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
4.5 lsomeric SMILES
CCC(C)C(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)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
