3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
3.0956 1.8324 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 1.1112 0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 -2.2723 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 2.7111 0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4780 1.8188 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 0.6538 0.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1675 0.3766 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3728 2.7925 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4452 1.7864 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2352 -0.5764 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0690 -0.1967 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6593 -1.8627 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 -1.0680 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2172 -2.7504 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 -2.3555 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3023 -0.6059 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 1.5755 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 0.6344 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 -3.6049 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 -0.2083 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 1.3068 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4972 -0.0793 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7349 3.7249 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6023 2.3822 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8978 3.0672 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 1.4840 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 2.7732 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2652 1.0816 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 -3.7644 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1905 -3.0608 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 -1.2816 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6760 0.9866 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3173 -3.7598 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 -3.7472 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 -4.3445 0.6747 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 11 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3
4.3 InChlKey
LSZONYLDFHGRDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 枳壳 |
fruit of Seville orange |
Fructus Aurantii |
7. 相关靶点
8. 相关疾病
