3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.3501 -1.5698 -0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9751 1.9541 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 0.1732 1.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 0.0226 -1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 -2.6062 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 -0.2622 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 0.1446 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0891 -2.1377 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4254 -3.5068 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 -3.3975 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4361 -0.8498 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 0.6885 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6850 1.5101 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 2.0472 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 2.4579 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 3.0851 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 0.2650 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5529 2.2153 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2545 -0.2336 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8727 -2.8902 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 -3.8710 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 -4.3733 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5813 -2.9487 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0346 -4.2591 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 -3.7600 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 -2.7601 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -0.5573 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9150 3.5150 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 4.0979 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 3.0371 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3558 2.9456 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0437 3.0558 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5049 1.3315 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6028 2.4825 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5161 -0.2602 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9044 0.4867 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3855 -1.2350 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-methoxy-2,2,7-trimethylchromene-8-carboxylate
4.2 InChl
InChI=1S/C15H18O4/c1-9-8-11(17-4)10-6-7-15(2,3)19-13(10)12(9)14(16)18-5/h6-8H,1-5H3
4.3 InChlKey
MHBNYJMIFWFZDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C=CC(OC2=C1C(=O)OC)(C)C)OC
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
