3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 1 0 0 0 0 0999 V2000
-1.5038 -0.1397 2.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0972 -2.1477 -1.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 0.4504 1.8666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1758 1.8605 -1.7763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 -2.8934 -0.3148 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9109 -1.0440 1.8638 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -0.1934 0.1184 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0054 0.7855 0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5996 0.4878 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3369 0.4061 -0.4483 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8146 -1.0422 -1.1584 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7318 -0.5085 -0.2226 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3490 0.8068 1.7226 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0097 -1.0444 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 1.8783 -0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2015 -0.4931 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1857 -1.6117 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5419 0.0183 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2376 1.2540 -0.8610 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1230 -0.2516 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2148 2.3707 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 -1.9496 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 -0.3920 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0866 1.6940 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 0.6922 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8779 1.0068 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7318 1.7902 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7587 0.7188 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -0.4608 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1931 1.7882 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7408 -1.8481 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 -1.4992 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 2.6302 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 0.1123 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1760 -0.9246 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -2.3391 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 -2.1835 -2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 0.2330 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 -0.7214 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0462 1.6067 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2079 -0.1698 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8854 -1.3110 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4864 2.9076 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 3.1023 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5252 2.2458 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0715 1.4570 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2401 2.3693 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 2.7681 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5363 1.7894 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1560 0.4976 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 48 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
23 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3R,5S,8S,11S,14R,17S,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
4.2 InChl
InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12+,13-,14-,16+,18+,19+,20+/m1/s1
4.3 InChlKey
VITOUEAQSWAQLD-ZIFJAMSESA-N
4.4 Canonical SMILES
CC12CCC3C4(C1C(OC2)OC4)C5C(CC6CC5(C(=O)C6=C)C(=O)O3)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5[C@@H](C[C@@H]6C[C@]5(C(=O)C6=C)C(=O)O3)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
