3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
2.4789 1.5745 -0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3625 -1.2910 -0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 2.9464 -0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -0.0012 0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0244 1.6454 0.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1486 2.3943 1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0819 -0.5013 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0936 -1.4690 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2593 -0.5497 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0579 0.7581 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6075 0.7076 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6841 -0.7666 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 0.2941 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 1.8413 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5542 0.1437 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0759 -2.0105 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 -1.1013 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7173 -2.1751 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2504 1.2952 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 -1.7133 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 -1.2141 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6546 -1.7542 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1502 0.2527 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6875 -0.7949 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7108 1.4889 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7460 -2.0318 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3882 -2.1716 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2279 -0.3484 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2307 -1.0075 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6595 0.7751 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3203 1.6223 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6411 -2.8649 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 -3.1537 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2029 0.9848 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 1.9886 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 1.8320 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8220 -1.3287 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 -2.8084 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7036 -2.7117 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6956 -0.8678 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3867 2.5042 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 25 1 0 0 0 0
5 41 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 26 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
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid
4.2 InChl
InChI=1S/C19H16O6/c1-10-15(23-9-11-5-7-16(24-11)18(20)21)8-6-13-12-3-2-4-14(12)19(22)25-17(10)13/h5-8H,2-4,9H2,1H3,(H,20,21)
4.3 InChlKey
ABKKIHXIMHPKJH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1OC(=O)C3=C2CCC3)OCC4=CC=C(O4)C(=O)O
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
