3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
2.6624 -1.2460 0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0828 -0.4359 -1.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6660 -0.1976 0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5989 -1.8997 -0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 1.0114 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 0.1142 -0.0245 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4189 0.6197 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9555 -0.2691 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 0.8834 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 0.1796 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3432 0.4314 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 0.4930 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 -0.1418 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 0.7037 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4071 0.4745 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1624 1.3315 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5251 -0.0784 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4699 1.6726 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 2.0261 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 -2.1485 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 -3.5242 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 2.0605 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 0.9590 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 0.1641 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 -0.7143 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2724 -1.0791 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6706 1.6748 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 1.3367 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4122 0.1324 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4476 0.0563 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1509 -1.0714 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5340 0.5709 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 0.7787 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 -0.1698 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 1.6013 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 0.8368 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5214 2.7442 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3059 1.4063 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5992 1.1328 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1705 3.0905 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8956 1.9829 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5741 1.5959 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 -4.2450 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 -3.5626 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 -3.7906 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate
4.2 InChl
InChI=1S/C17H24O4/c1-12(2)8-16(21-14(4)18)9-13(3)6-5-7-15-10-17(19)20-11-15/h6,8,10,16H,5,7,9,11H2,1-4H3/b13-6+/t16-/m1/s1
4.3 InChlKey
XQRJJNVCCOFALB-MSXUNZPYSA-N
4.4 Canonical SMILES
CC(=C[C@H](C/C(=C/CCC1=CC(=O)OC1)/C)OC(=O)C)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
7. 相关靶点
8. 相关疾病
