3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
1.6563 0.6110 1.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -1.2135 -0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 -2.2768 1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6009 -2.0929 -0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 0.3518 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 0.9060 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 1.1879 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4675 -0.2994 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 0.7880 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7930 -0.0727 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 1.2120 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2882 0.0370 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7318 1.3572 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 2.0827 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 2.2941 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0543 -1.6568 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3846 0.5666 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 -2.3321 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4556 0.2547 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 2.7255 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 -1.1073 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7914 -3.3229 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 0.3118 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 -0.6828 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2752 1.9304 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6809 0.9553 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 1.2188 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 2.2124 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6597 0.0034 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0465 -0.9918 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 2.9436 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 3.3197 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0553 0.5802 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6722 1.5841 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2732 -0.0689 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0989 -2.8396 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1197 -1.5541 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4975 0.3247 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8035 3.3114 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 3.2622 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 2.6811 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3845 -4.1614 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2591 -3.7235 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 -2.8468 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-7-pentoxy-8-propanoylchromen-2-one
4.2 InChl
InChI=1S/C18H22O4/c1-4-6-7-10-21-15-9-8-13-12(3)11-16(20)22-18(13)17(15)14(19)5-2/h8-9,11H,4-7,10H2,1-3H3
4.3 InChlKey
BKEZBCOYTHXPHD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCOC1=C(C2=C(C=C1)C(=CC(=O)O2)C)C(=O)CC
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
