3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
4.3384 1.6303 -0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 -1.2944 -0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 0.6459 -2.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 0.2589 -1.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2460 -1.2462 -1.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 -0.1699 1.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7192 1.2878 0.4986 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6310 -1.2257 -0.0692 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2844 -0.3281 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 1.4748 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 1.7025 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6756 -0.9909 -0.8686 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7900 0.4467 -1.3777 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2499 1.5181 0.2999 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3621 0.1399 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 -0.3483 2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 -2.6897 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4227 -0.4895 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0621 0.4702 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9306 -1.8653 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0293 -1.1238 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0221 -0.7459 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0852 0.0563 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0825 0.4782 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 0.6446 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6704 1.7633 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 1.9930 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 -1.1008 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 -1.3547 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 0.2866 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4533 1.4300 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6536 2.4842 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8086 2.7538 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 1.1396 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 -1.6755 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0317 0.6161 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 2.2578 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1805 -0.2333 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 -1.3289 2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0370 0.4022 3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5698 -3.3628 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 -2.9296 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0596 -2.9331 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 0.1415 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9401 -2.4096 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 -2.4332 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9519 -1.8412 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 -1.1275 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0830 0.5836 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1663 -0.3168 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5970 -0.1343 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 1.2098 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1657 1.3539 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6954 1.6546 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6076 2.5980 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4044 2.0252 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 44 1 0 0 0 0
4 19 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 16 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 12 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 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 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 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
26 54 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
[(4aS,5R,6R,7S,8aR,9aS)-7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] (E)-3-methylpent-2-enoate
4.2 InChl
InChI=1S/C21H30O5/c1-6-11(2)7-18(23)26-19-13(4)21(5)10-15-12(3)20(24)25-17(15)9-14(21)8-16(19)22/h7,13-14,16-17,19,22H,6,8-10H2,1-5H3/b11-7+/t13-,14+,16-,17-,19+,21+/m0/s1
4.3 InChlKey
JYNXJPVNPSRXFL-ZITJSSTCSA-N
4.4 Canonical SMILES
CC/C(=C/C(=O)O[C@@H]1[C@@H]([C@]2(CC3=C(C(=O)O[C@H]3C[C@H]2C[C@@H]1O)C)C)C)/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
