3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
2.6651 2.3064 -1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7287 -1.8729 -1.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3869 3.7072 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5187 0.3660 -2.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0729 -3.2253 -0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9878 0.0050 -1.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 0.8435 1.1634 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0473 -0.6643 0.6957 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3731 -0.9913 -0.0780 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1487 1.6378 1.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1884 1.3343 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8205 0.3674 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 -0.8721 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 1.4833 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 0.0668 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 -1.6995 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 1.2204 2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7156 2.6005 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7720 0.9539 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 -2.1376 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 -3.1167 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0378 -0.5517 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 2.0518 2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9425 -3.8130 2.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 0.8681 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 -1.2855 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -1.5830 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9123 2.7043 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 2.0588 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 1.9046 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5566 -1.1337 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 -1.7456 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3934 1.3743 3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 0.1572 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8275 -3.6999 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9689 -3.1214 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0452 3.1195 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0090 1.7412 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6907 1.9217 3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9260 -3.8759 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0531 -3.2766 3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 -4.8312 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 22 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 23 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-ethyl-15-propyl-4,12-dioxatetracyclo[7.6.0.02,6.010,14]pentadeca-2(6),10(14)-diene-3,5,11,13-tetrone
4.2 InChl
InChI=1S/C18H18O6/c1-3-5-8-11-10(14-12(8)16(20)24-18(14)22)7(4-2)6-9-13(11)17(21)23-15(9)19/h7-8,10-11H,3-6H2,1-2H3
4.3 InChlKey
ISPXPOYARSGEDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1C2C(C(CC3=C2C(=O)OC3=O)CC)C4=C1C(=O)OC4=O
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
