3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
1.0820 -3.1426 -0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9864 0.3721 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 2.2833 -0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 -4.7393 0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 2.6242 -1.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2744 1.9130 -1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1353 -1.2148 0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6013 0.2440 0.2916 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0942 -1.7111 -0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0856 1.3767 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 -2.3743 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 1.7015 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 -1.2229 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 1.6450 0.6453 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4032 0.2596 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 -0.6436 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 1.5249 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2008 -3.5775 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 2.2524 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3634 -2.4936 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 -0.6810 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7042 1.2454 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 1.2739 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3718 1.6492 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0544 0.9235 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 0.5120 -1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 -1.2926 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 0.4150 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 -1.4702 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 1.1217 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 2.3045 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4933 -1.1938 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5482 2.2962 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7791 -0.2323 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 0.4064 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 1.1302 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -1.6728 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 -3.4439 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 0.2852 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 -1.4466 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4911 -0.9246 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 0.9188 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9454 2.6345 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4435 1.6926 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0951 0.9346 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 1.3214 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4622 -0.3581 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8067 0.2222 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 20 2 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
17 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4R,8R,9E,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H22O6/c1-5-11(3)18(21)25-16-9-13-8-14(24-20(13)23)6-10(2)7-15-17(16)12(4)19(22)26-15/h5,7-8,14-17H,4,6,9H2,1-3H3/b10-7+,11-5-/t14-,15-,16+,17+/m1/s1
4.3 InChlKey
FTPHYXGWMIZVMP-GAFRNKKQSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC2=CC(CC(=CC3C1C(=C)C(=O)O3)C)OC2=O
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1CC2=C[C@@H](C/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)OC2=O
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
