3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
1.7392 0.8104 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 1.8323 -0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -2.0541 -0.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 2.1697 1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7410 2.4736 -0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -0.0947 1.1356 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0053 -0.6194 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1003 0.7058 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 -0.1599 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3338 -1.1820 2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4628 -1.5783 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 -0.6337 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3876 -2.0653 -1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7004 -1.5951 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 -1.8696 2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 -0.1106 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 -1.5359 2.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9247 0.8081 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 1.3251 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5286 2.6356 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1211 -3.0338 -1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 3.7720 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 0.6427 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7347 1.0827 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 0.1027 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -2.8106 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -1.9863 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 -2.4605 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5651 -2.5493 3.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4412 -1.1301 3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1951 -0.4769 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4516 -1.0809 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8348 -2.3137 3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9340 1.2033 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 -3.2976 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -3.9533 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 -2.6321 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1903 3.3836 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 4.3727 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 4.4078 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 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 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
20 22 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] acetate
4.2 InChl
InChI=1S/C17H18O5/c1-10(2)13(9-21-11(3)18)16-14(20-4)7-5-12-6-8-15(19)22-17(12)16/h5-8,13H,1,9H2,2-4H3
4.3 InChlKey
KJRYZFDEVYMOEY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(COC(=O)C)C1=C(C=CC2=C1OC(=O)C=C2)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 小叶九里香 |
Littleleaf Common Jasminorange |
Murraya paniculata var. exotica |
7. 相关靶点
8. 相关疾病
