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
-0.6273 2.6735 -0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -0.5885 0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6825 -1.8749 0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0675 4.0987 -0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 -2.4163 1.9043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8211 -1.3959 -1.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 0.7235 0.5352 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7241 -0.4580 -0.1472 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1006 1.3573 -0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0403 -1.8361 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 1.9187 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 -1.8672 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 1.5113 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 -1.3837 -1.1799 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8821 0.0996 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 0.9716 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0229 -1.5735 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 3.0365 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4693 -2.0914 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 2.0743 1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8453 1.2362 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9904 -1.0722 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 -1.1565 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3663 -1.9960 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3030 -0.4320 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2590 0.4410 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 0.3570 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 -0.2348 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 0.8298 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -2.1619 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 -2.5915 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4180 2.1281 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 -2.0000 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9623 0.1230 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4274 0.5582 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -1.3315 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9115 1.2625 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 3.0066 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 1.7716 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 1.8418 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2781 0.2930 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 -1.5966 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0631 -3.0244 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3821 -2.0259 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2681 -0.4714 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7758 -0.0483 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 1.3799 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 0.7102 -1.7568 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,9Z,12S)-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-/m0/s1
4.3 InChlKey
FTPHYXGWMIZVMP-WQYRJXRXSA-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
