3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
0.7182 -1.5397 -0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5639 1.3013 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8015 2.5531 0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4215 2.4935 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4482 -1.7851 -0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8743 2.5151 -1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -0.8025 0.5375 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5103 0.5765 -0.1112 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7796 1.3385 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 -1.6239 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0119 0.5264 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9093 -0.8644 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2661 1.1423 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 -1.6396 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 -1.5798 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 -2.4346 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 0.3606 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 -1.0271 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 2.2534 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8122 -2.3467 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8054 -3.2015 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 -3.1576 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 2.9299 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 4.0120 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 -0.7258 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 0.4725 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9870 -2.7215 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 -0.9529 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 -2.4781 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 0.8331 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6479 -2.3122 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8594 -3.8295 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9929 2.1700 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 3.3744 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7663 -3.7539 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 2.9329 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2609 4.7888 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4286 3.5960 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7502 4.4836 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1948 -2.7220 -0.2211 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 19 1 0 0 0 0
3 9 2 0 0 0 0
4 13 1 0 0 0 0
4 36 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 20 1 0 0 0 0
15 28 1 0 0 0 0
16 21 2 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
23 34 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
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] propanoate
4.2 InChl
InChI=1S/C18H16O6/c1-2-14(21)24-18-16(22)15-12(20)8-11(19)9-13(15)23-17(18)10-6-4-3-5-7-10/h3-9,17-20H,2H2,1H3/t17-,18+/m1/s1
4.3 InChlKey
LIVRDRUFOJECRK-MSOLQXFVSA-N
4.4 Canonical SMILES
CCC(=O)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
4.5 lsomeric SMILES
CCC(=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
