3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
1.5801 1.5106 -0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6238 1.7382 -1.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -2.3925 0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0825 -2.2620 -1.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8642 1.7508 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 0.8252 0.5149 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7499 -0.2654 0.7611 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4214 1.9967 -0.1654 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6516 0.4046 -0.1466 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6905 -1.6423 0.0437 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1045 0.4647 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 1.9499 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 -0.7454 0.5700 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5011 -2.5103 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 -2.1367 0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7800 3.3723 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -1.5918 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 -0.3837 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8600 1.0659 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 -1.1487 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 1.2010 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 -0.4938 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 0.2121 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 0.2310 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5940 0.1815 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 2.5038 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 2.3417 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1955 -0.6645 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 -3.5398 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 -2.5798 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 -2.8813 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1158 3.4665 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 3.5850 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4653 4.1563 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8004 -1.2388 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 -2.5980 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 -0.9578 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1704 2.4556 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8713 -3.2363 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 -3.1716 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8243 -2.2157 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8543 -0.7335 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 38 1 0 0 0 0
3 10 1 0 0 0 0
3 39 1 0 0 0 0
4 15 1 0 0 0 0
4 40 1 0 0 0 0
5 19 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 21 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 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 20 2 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4R,6R,6aR,9S,9aS,9bS)-4,6,9-trihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
4.2 InChl
InChI=1S/C15H22O5/c1-7-10-9(16)6-15(3,19)8-4-5-14(2,18)11(8)12(10)20-13(7)17/h8-12,16,18-19H,1,4-6H2,2-3H3/t8-,9-,10-,11+,12+,14+,15-/m1/s1
4.3 InChlKey
POOWACKONHGRLI-JZYXZZQXSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]2(C)O)O)C(=C)C(=O)O3)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
