3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.6353 -1.6241 -2.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4065 -0.8637 -0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 2.7047 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 0.9622 -2.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3266 4.4635 0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 -0.0484 1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0012 -1.1899 0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5354 -1.0086 -1.0965 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1365 -0.7356 1.3937 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3048 -0.3320 0.5975 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6672 0.4920 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 -1.7227 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 1.2997 -1.2525 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4780 -1.4504 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0944 1.0747 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9551 -1.3137 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 -2.6795 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 -0.9064 2.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 2.2189 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 3.2732 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 2.5065 2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6421 -0.6472 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 -1.2767 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 -2.7218 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0007 -0.4747 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 0.3366 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -0.3608 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 0.5626 -2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 0.9695 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 -1.5363 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7413 -2.8100 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4015 -2.5132 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2496 -1.0358 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2704 -0.2806 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8471 -1.9340 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5004 -3.3414 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0808 -3.0540 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1558 -2.8077 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6097 -1.9541 3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 -0.3259 3.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6076 -0.5488 3.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -1.4884 -2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 0.7690 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2458 2.9848 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 3.1813 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 1.6020 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 -1.2516 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2890 -2.7803 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 -3.3000 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6792 -3.2039 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4306 -0.4770 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7450 -0.8897 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 0.5693 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 10 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 13 1 0 0 0 0
4 43 1 0 0 0 0
5 20 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 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
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,4aS,5S,8aS,9aS)-8a,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C19H28O6/c1-10(2)15(20)24-14-13-12(4)16(21)25-19(13,23)9-18(22)8-6-7-11(3)17(14,18)5/h10-11,14,22-23H,6-9H2,1-5H3/t11-,14+,17-,18-,19-/m0/s1
4.3 InChlKey
SWBUICHZUKBNOP-KRAFWLIGSA-N
4.4 Canonical SMILES
C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C(=O)O[C@]3(C2)O)C)OC(=O)C(C)C)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
