3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-2.2288 1.4637 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5231 -2.2850 0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -2.4305 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 0.5864 -1.3905 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 1.2248 0.1614 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0693 -0.3183 0.3809 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3436 -0.9720 -0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2671 -1.0385 0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1626 1.7449 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 -0.4834 0.9065 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2767 1.9154 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 1.0326 0.9984 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6082 -0.1761 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4983 1.3176 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 1.6463 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 -1.2103 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 -0.7204 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1002 0.4829 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5549 -1.7802 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 -0.4705 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4830 -0.9716 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 2.8225 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1829 1.6201 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 -0.9231 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 1.8344 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 2.9892 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 1.3331 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4827 -0.5840 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 -0.3295 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 1.5097 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4007 1.8159 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 2.7018 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 1.5572 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 1.0688 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2569 -0.2916 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 -1.7902 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 -1.8106 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 -2.8353 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 -2.8776 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2799 -2.6379 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 -1.8200 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 38 1 0 0 0 0
3 8 1 0 0 0 0
3 39 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,4S,4aS,5R,8aR,9aR)-4,5-dihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H22O4/c1-8-10-9(19-13(8)17)7-14(2)5-4-6-15(3,18)12(14)11(10)16/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11+,12-,14-,15-/m1/s1
4.3 InChlKey
UHIDZLOHKIJPTQ-QSYFAPPXSA-N
4.4 Canonical SMILES
CC12CCCC(C1C(C3C(C2)OC(=O)C3=C)O)(C)O
4.5 lsomeric SMILES
C[C@]12CCC[C@@]([C@@H]1[C@H]([C@H]3[C@@H](C2)OC(=O)C3=C)O)(C)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
