3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.6049 3.0160 -0.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 -0.5505 0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 -1.0941 1.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 4.5295 0.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1655 -0.5864 2.8703 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 -2.1883 -1.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 1.0115 0.4156 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7088 -0.4415 0.1212 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6146 1.5933 -0.7529 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0632 -1.5255 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1650 2.1541 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 -1.6357 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0318 1.0934 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -1.6523 -0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8317 -0.5523 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 0.2785 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0927 -2.1200 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 3.3868 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 -1.0507 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 2.2175 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 -0.0352 -2.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 -1.4682 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 -1.4689 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7271 -1.1203 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0093 -1.7908 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4026 1.0011 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 -0.6722 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1246 1.3960 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3127 -1.3133 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5197 -2.5027 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5522 1.2740 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 -2.4851 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 0.1146 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2444 -1.0436 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 -2.5945 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 1.3504 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 3.1472 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6840 -1.0575 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 0.6441 -3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8650 0.0595 -3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6518 -0.0441 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 -1.6457 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 -1.4038 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 -1.8089 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6264 -2.0384 -2.2794 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 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 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 31 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
17 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 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 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14+,15-,16-/m0/s1
4.3 InChlKey
JMUOPRSXUVOHFE-MCYOVBASSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C\[C@@H]2[C@@H]([C@H](CC3=C[C@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2
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
