3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
-0.5233 -1.8304 1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0206 1.5338 -0.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9553 0.6258 -0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9713 2.5854 0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0629 -1.1629 0.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4260 -1.4677 0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5188 0.2795 0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4615 -0.4331 0.6081 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9802 0.3577 0.7732 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9726 -2.0485 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4842 1.1746 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9331 -0.5390 -0.0937 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9234 0.9797 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 -2.5560 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4057 -1.9806 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 -0.8142 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 1.8116 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -0.6030 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4653 -1.9865 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 0.0645 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 -0.1229 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 2.3887 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 1.5026 -1.4246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8537 -0.0234 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0105 -0.4338 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 1.1377 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4227 1.5605 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5535 0.6639 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 -3.0939 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 -1.7443 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 0.9879 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 2.2275 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9010 -0.6063 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 1.1751 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 1.7593 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 -2.7670 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1912 -3.4787 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0621 -2.5565 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 -2.4800 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8682 2.4823 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4844 1.8306 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 -0.5025 2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 0.1350 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 -1.5985 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 -2.4813 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 0.0386 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9711 -0.5596 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 0.5448 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6236 -1.1313 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 -0.1380 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2313 3.3848 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8387 2.5196 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8245 1.9092 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4629 -1.3698 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7729 -0.4994 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6055 0.9755 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 1.7152 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 23 1 0 0 0 0
2 56 1 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 20 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 19 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,3R,7R,10R,11S,14S,16R)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C23H30O4/c1-20-7-4-16(24)12-15(20)3-9-22-18(20)6-8-21(2)17(5-10-23(21,22)27-22)14-11-19(25)26-13-14/h5,11,15-16,18,24H,3-4,6-10,12-13H2,1-2H3/t15-,16+,18-,20+,21-,22+,23-/m1/s1
4.3 InChlKey
QAPFXHNAUGFNJO-MAPCZTJPSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@]34[C@@H]2CC[C@]5([C@]3(O4)CC=C5C6=CC(=O)OC6)C)O
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
