3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
0.6065 -0.6516 -1.7735 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0508 1.2339 -1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2014 -1.4905 2.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8941 0.2188 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7653 -2.2279 0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7139 -0.0292 0.2401 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1650 -0.1998 -0.1406 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7884 1.0711 0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5297 1.2145 0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4872 -0.1262 -0.9913 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0797 -1.2049 -0.6325 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0189 -1.3641 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 0.2265 1.0275 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4722 0.8923 -0.3137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6807 2.3071 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 -0.0447 -1.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5085 2.1799 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 1.7575 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 2.2653 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1977 -1.5081 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 0.3529 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2088 0.3201 -2.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7649 -2.0217 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 -1.0143 0.8185 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2249 -0.3840 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5868 -1.7729 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 -0.5526 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5355 0.7909 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 1.6425 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 -2.1772 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6284 -1.5408 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 -2.1999 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 -0.1568 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3137 1.0599 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 2.9542 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 2.9134 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6403 -0.7061 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 3.1819 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 1.8674 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 2.1973 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4927 2.0551 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5188 2.9163 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 2.7612 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 -2.2639 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -1.4257 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3368 0.2894 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8389 1.0578 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 1.2701 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 -0.4301 -2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1473 0.4490 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 -2.9742 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 -2.2503 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6124 -0.9113 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4776 1.1002 -2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7860 -2.4715 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7469 -1.7594 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 -2.3551 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4938 -1.6533 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 54 1 0 0 0 0
3 24 1 0 0 0 0
3 57 1 0 0 0 0
4 25 2 0 0 0 0
5 26 1 0 0 0 0
5 58 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1R,2S,5S,6S,9R,11R,14S,15S,16S)-11,18-dihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl]-2-hydroxyethanone
4.2 InChl
InChI=1S/C21H32O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h11-15,17-19,22-23,25H,2-10H2,1H3/t11-,12-,13+,14+,15-,17+,18-,19?,20+,21-/m1/s1
4.3 InChlKey
JDEYOKPHRJVBQO-FPXQBPFJSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2C4CC5(C3CCC5C(=O)CO)C(O4)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H]4C[C@]5([C@H]3CC[C@@H]5C(=O)CO)C(O4)O)O
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
