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
4.8193 -0.2451 0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 -0.6494 -0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 -2.2084 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 -0.6802 -1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7982 1.2408 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 3.0402 -0.4086 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 -4.4260 0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 1.4204 2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3863 -0.2569 0.9275 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1851 1.0271 1.0343 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5468 -1.7461 -1.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7432 -0.9297 -1.5340 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5407 -1.1104 -0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7749 -0.5514 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8231 -0.9259 2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 1.7059 2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 -3.0938 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4703 0.3276 -2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 -0.1627 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 2.0057 0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3158 2.1464 -0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3017 1.6154 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 2.8894 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7370 1.1423 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5922 -3.3669 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6022 -3.9763 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0848 2.6448 -3.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7277 1.8754 -1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 1.0260 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 0.2218 3.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 1.7115 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -1.9133 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -1.5501 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 -0.6578 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 -0.9055 2.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 -1.9783 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 -0.4380 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7591 1.0090 3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5743 2.2509 2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2750 2.4281 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 0.1163 -3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0499 -0.6201 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9230 2.7243 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 1.3521 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 3.6129 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 3.5001 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -3.7760 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5725 -4.9231 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 3.0485 -3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 2.2291 -4.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7949 3.4713 -2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 1.2483 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2572 2.7473 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5797 2.2173 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5199 3.2714 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0060 -0.7587 3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5430 0.7472 4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1759 0.0764 4.2545 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 12 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 14 2 0 0 0 0
5 20 1 0 0 0 0
5 29 1 0 0 0 0
6 21 1 0 0 0 0
6 55 1 0 0 0 0
7 25 2 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 25 1 0 0 0 0
17 26 2 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 27 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 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
[(3aS,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
4.2 InChl
InChI=1S/C22H28O8/c1-10-7-18(29-21(26)22(6)13(4)30-22)19-12(3)20(25)28-17(19)8-11(2)16(9-15(10)24)27-14(5)23/h7-8,13,15-19,24H,3,9H2,1-2,4-6H3/b10-7-,11-8-/t13-,15+,16+,17-,18-,19+,22+/m1/s1
4.3 InChlKey
QGXSKKOWDFZPIV-OPGRUCBLSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@](O1)(C)C(=O)O[C@@H]2/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)O)/C
4.5 lsomeric SMILES
-
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
