3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
-0.5473 3.9880 -1.1663 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0827 1.2148 -2.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 1.9490 -0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 -2.0034 0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9971 0.0793 0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 -2.7521 0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5726 2.3022 -1.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5576 -1.1246 -0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 -4.4707 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 0.0094 -0.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3996 1.2979 -0.8902 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1184 1.2895 -1.2006 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4884 -0.8755 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 -0.7302 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4533 -0.1723 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8823 2.5576 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -2.2883 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7936 -2.7449 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5448 -3.1855 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 2.4142 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2638 -0.2286 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8453 3.0539 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 0.7407 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0114 2.1083 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6597 0.1582 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7042 2.8395 2.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8138 0.8605 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7957 -3.4880 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6014 1.2098 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6620 -1.0921 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 -2.9168 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 0.2115 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 1.6853 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 -0.9199 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -0.5821 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 2.6933 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 2.5334 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9192 2.0423 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 -3.7716 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 -3.1678 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3022 -4.2213 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 3.3882 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2860 3.9530 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8706 1.0282 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2641 1.6381 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 1.7840 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0356 -0.1236 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8030 2.1855 3.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1260 3.7180 3.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7065 3.1757 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 0.2754 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9505 0.2104 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8053 1.1255 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6212 0.8183 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6346 2.1009 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2785 1.5184 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6819 -1.4710 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 -0.8750 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0692 -1.9012 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3372 -2.0671 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6246 -3.6851 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4520 -2.6098 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 28 1 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,6S,7S,7aS)-4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
4.3 InChlKey
HHVCVAIASNFMBE-KVJIRVJXSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OC1C=C2C(C1(CCl)O)C(OC=C2COC(=O)C)OC(=O)CC(C)C
4.5 lsomeric SMILES
CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@]1(CCl)O)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)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
