3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-1.3993 0.8558 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 -1.9533 0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8984 0.0450 -0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 2.1818 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0761 0.5507 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8757 1.4524 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -0.7466 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 3.1342 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4767 2.7614 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 2.0017 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 2.7986 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 -1.7285 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2104 1.0472 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -1.1451 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 -0.2487 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3392 -2.5418 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6405 -2.5928 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9747 -0.6640 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 -3.4293 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6594 -1.7787 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 4.1400 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9254 3.7464 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2506 2.0940 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 2.8588 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5459 1.5349 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7427 1.3328 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4142 2.9548 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 3.5020 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 -2.4388 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 -1.2314 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 1.7486 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 -2.1609 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6495 -3.1635 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 -2.7929 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9577 -4.1281 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 -4.0155 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 -2.4427 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 -1.2439 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2582 -1.0198 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1096 -2.2233 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 18 1 0 0 0 0
2 40 1 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 11 2 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 20 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 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylic acid
4.2 InChl
InChI=1S/C17H20O3/c1-11(2)5-6-12-9-14(16(18)19)10-13-7-8-17(3,4)20-15(12)13/h5,7-10H,6H2,1-4H3,(H,18,19)
4.3 InChlKey
MCQWYGYDCGLCJD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)O)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
