3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
1.5276 0.4656 -1.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7969 -0.8836 -0.5701 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 1.5310 0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 -0.9945 -0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6566 -2.0241 -1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5918 1.1195 -2.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9691 -0.4444 -0.8067 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1402 0.3204 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 -2.3414 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 -1.2280 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 0.0910 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7291 1.2777 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0234 0.7921 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 -2.4862 1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5365 -3.6469 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 1.9907 1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4249 1.7498 2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4459 0.5020 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9751 -0.4227 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1559 -1.1786 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 1.1872 -2.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5842 2.5267 1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3534 2.0967 -3.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3988 -1.1888 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7439 -2.0795 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 -2.7926 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 -3.2351 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 -1.5351 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 -3.9357 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 -4.4605 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7687 -3.5518 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3397 2.7483 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0154 2.3150 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 1.0462 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 -0.6448 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 2.5972 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4689 2.2375 2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 3.5138 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 1.5059 -4.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9770 2.7941 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 2.6712 -4.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 10 2 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
11 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
21 23 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate
4.2 InChl
InChI=1S/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3
4.3 InChlKey
VLHOVPZUSXEINR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 剑麻 |
Sisal Hemp-plant |
Agave sisalana |
| 九里香 |
Common Jasminorange Equivalent plant: Murraya pani |
Murraya paniculata [Syn. Chalcas paniculata] |
7. 相关靶点
8. 相关疾病
