3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
2.1041 -0.9312 -0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5333 -0.1723 -0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 3.6094 -0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 3.0810 -0.1889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8428 -2.1932 2.5648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 -1.3718 3.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 -1.9666 0.0103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2097 -0.4920 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 -0.0040 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 0.8402 0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3257 -0.4569 -0.6470 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2898 0.3933 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3211 1.3724 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1118 -2.7570 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 1.7696 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7101 1.8794 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 0.6793 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1174 -2.5819 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 2.2612 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 -2.3599 -2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1308 0.7082 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1992 2.6796 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4290 2.1623 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3478 -1.5842 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 0.3931 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5038 0.2314 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 -1.9873 2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0254 -3.2019 -3.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5290 -2.1835 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 1.2041 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1432 -0.2749 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 -2.6719 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -3.8250 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0882 -3.6601 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2034 -2.4911 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 -2.4844 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 -1.3050 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 0.0592 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 1.6865 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 0.2988 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 3.7502 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 2.8354 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3217 -1.2772 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4689 -1.9260 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 -2.4545 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9201 0.6644 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4455 0.9426 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7179 -0.6772 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7235 -0.8417 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4517 0.7732 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 0.3860 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 -2.9039 -4.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 -4.2645 -3.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 -3.0744 -3.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 3.8062 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 -1.7954 3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 19 1 0 0 0 0
3 55 1 0 0 0 0
4 16 2 0 0 0 0
5 27 1 0 0 0 0
5 56 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 30 1 0 0 0 0
11 24 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 28 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid
4.2 InChl
InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)
4.3 InChlKey
JZWLSXINEVHWEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(CC(=O)O)C1=C2C(=C(C3=C1OC(C(C3=O)C)C)O)C=CC(O2)(C)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
