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
1.6506 -1.1356 -0.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2826 -1.5591 -1.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 1.4707 -1.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 -1.1113 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 -0.0027 -0.0301 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5134 -1.6449 -0.0143 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6311 1.1241 -0.4532 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3273 -0.5646 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 0.8382 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 -1.7392 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 -0.3885 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 0.5634 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8633 1.9437 -0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1949 1.2095 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -0.2135 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 -2.9256 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 1.7028 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0680 -0.5404 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 2.9731 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 2.0194 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 0.2149 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 -0.9371 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -2.6628 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -1.8011 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 0.9400 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 2.4560 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 1.2599 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7731 1.5731 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 -2.8789 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 -3.7903 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 -3.1252 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6853 2.6142 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 1.9823 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8504 1.4484 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9329 -1.4286 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0764 -0.1673 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0961 -0.8501 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 3.5525 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 3.6832 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 2.4977 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 0.6611 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 41 1 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one
4.2 InChl
InChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13+,14+,15+/m1/s1
4.3 InChlKey
BDBRZURCDWHOCK-GBALPHGKSA-N
4.4 Canonical SMILES
CC1CC(=O)C2=C1C(C3(CCC2(OO3)C)C(C)C)O
4.5 lsomeric SMILES
C[C@@H]1CC(=O)C2=C1[C@@H]([C@]3(CC[C@@]2(OO3)C)C(C)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
