3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-1.4247 0.4533 1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8522 -2.2374 -2.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5708 -0.5246 -2.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 4.1979 -1.3424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 3.0733 -0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6364 0.1472 1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 0.0191 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6015 -1.0439 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 -0.1723 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2277 -0.8927 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0393 -0.0389 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 0.7444 0.1316 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4100 -1.1150 2.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8753 1.3323 2.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 -1.5056 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3334 -0.6422 -1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 2.0342 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 -0.1327 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6440 -1.3787 -2.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2144 -0.9244 1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 -0.1377 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 3.1261 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 -1.7210 2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 -0.9345 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4578 -1.7260 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 0.9800 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 -0.2059 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3668 -0.9380 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7010 -2.0465 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 1.1226 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -1.9793 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3003 -1.3706 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 -0.9701 3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 2.2660 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 1.1891 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 1.4766 3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 1.8289 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4146 2.4685 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 -1.8540 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3156 -0.9302 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 0.4712 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4586 -2.5825 -3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 -1.0093 -3.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2366 -2.3374 2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4406 -0.9367 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3011 -2.3459 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 4.9192 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 42 1 0 0 0 0
3 16 1 0 0 0 0
3 43 1 0 0 0 0
4 22 1 0 0 0 0
4 47 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C20H22O5/c1-20(2)9-8-13-15(21)11-16(22)18(19(13)25-20)14(10-17(23)24)12-6-4-3-5-7-12/h3-7,11,14,21-22H,8-10H2,1-2H3,(H,23,24)/t14-/m1/s1
4.3 InChlKey
CGBKDRQFLKWOSW-CQSZACIVSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C(=C(C=C2O)O)[C@H](CC(=O)O)C3=CC=CC=C3)C
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
7. 相关靶点
8. 相关疾病
