3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
2.5311 -0.1499 -0.3832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7267 -1.3162 -1.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4335 0.9991 -1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 -1.0473 2.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 -0.2251 -0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7060 -1.7698 2.8028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4268 1.9410 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3603 -1.3439 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 -1.4557 -0.8536 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7757 -0.0480 1.0115 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5900 -2.2156 -1.2462 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6281 -2.1537 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9419 -1.0113 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 -1.3192 -1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 -0.2742 -1.0413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5529 -0.4127 1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1741 1.3930 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -3.4253 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 -0.6992 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2619 -0.6721 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 -1.1379 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -1.3664 2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 -1.3972 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2933 2.0265 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5039 3.2891 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 3.4328 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9611 -0.3377 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 4.1918 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6965 0.9681 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8815 5.5369 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 -2.6228 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 -2.6727 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -2.8831 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 -1.3396 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8878 -0.5501 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2508 -1.9886 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9679 -0.8098 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 -0.0947 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 -0.4884 2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9638 1.7392 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 2.0773 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 1.4951 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 -4.0378 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 -3.1219 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 -4.0639 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 -1.0740 -2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5804 -2.2128 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 -1.7139 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 4.4673 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 2.8386 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 3.0844 -2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 3.9679 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0775 1.7454 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9586 1.2362 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6175 0.8712 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 6.3198 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 5.7236 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2712 5.6286 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 46 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 22 2 0 0 0 0
7 24 2 0 0 0 0
8 27 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H28O8/c1-6-12(2)19(24)28-16-9-13(3)22(26)8-7-21(5,30-22)10-17-18(16)15(20(25)29-17)11-27-14(4)23/h6,10,13,16,26H,7-9,11H2,1-5H3/b12-6+,17-10+/t13-,16+,21-,22+/m1/s1
4.3 InChlKey
NPUVRWFJDAPMIA-BDPKFFACSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(C2(CCC(O2)(C=C3C1=C(C(=O)O3)COC(=O)C)C)O)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]2(CC[C@@](O2)(/C=C/3\C1=C(C(=O)O3)COC(=O)C)C)O)C
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
