3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
2.5951 -1.0912 1.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4768 0.0731 -1.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6150 1.5289 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5808 0.0428 1.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 3.6065 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3096 -2.1555 -0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 -0.5159 -0.0734 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0401 0.2326 -0.8876 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0757 0.4144 0.7607 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3949 -0.5080 -0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5661 -1.6657 0.7415 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1372 1.7448 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 1.7489 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 -0.2894 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 0.1308 -2.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 2.3858 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 0.7017 2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 -1.9900 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 -2.5944 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6188 -0.4675 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3750 0.1027 -0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5760 2.3922 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 -0.6201 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8551 -0.2181 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0292 -1.8043 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8051 -1.1851 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 -1.0168 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 -2.2176 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7492 2.2553 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 1.9263 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 0.0153 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3405 -1.3785 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 -0.9087 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4909 0.6125 -3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 0.6129 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6675 3.3489 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 -0.2080 2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 1.4096 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 1.1442 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 -2.5035 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 -3.6410 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9168 -0.1151 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 -0.4807 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 0.6632 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 -2.4858 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8270 -1.3221 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 43 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 20 2 0 0 0 0
5 22 2 0 0 0 0
6 25 1 0 0 0 0
6 26 1 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 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
14 21 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,5S,11R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione
4.2 InChl
InChI=1S/C20H20O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h3-5,7-8,10,13-15,23H,6,9H2,1-2H3/t13-,14+,15+,18-,19-,20+/m1/s1
4.3 InChlKey
KVIOMDMYQSLLQA-LMJNLGRISA-N
4.4 Canonical SMILES
CC12CC=C3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5
4.5 lsomeric SMILES
C[C@@]12CC=C3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5
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
