3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
4.1044 -2.3751 0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8038 1.2615 0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 0.0622 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1581 1.6107 0.5089 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0794 0.4050 0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8923 1.1754 -0.2215 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5300 1.6429 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3894 -0.7564 -0.1154 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9149 -0.3658 0.0730 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1977 -1.1118 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4454 1.6947 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 1.5433 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 -2.1024 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 -0.4597 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5248 0.8953 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -0.9597 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 0.1401 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 -2.3005 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9858 2.1694 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 0.1708 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 2.2518 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 1.6060 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6743 -0.7633 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 -0.5013 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1949 -2.1695 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0596 -1.0572 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5291 2.7189 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7713 1.0093 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 2.6167 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 1.3167 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 -2.1081 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 -2.9022 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2973 -3.2400 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6839 -2.7719 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 -2.9620 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 -2.2251 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 33 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S,10R,12S,13R)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
4.2 InChl
InChI=1S/C15H18O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h5,9-12,16H,3-4,6H2,1-2H3/t9-,10-,11-,12+,15+/m1/s1
4.3 InChlKey
XZHCTKZHBRTLRU-CYRTVHNOSA-N
4.4 Canonical SMILES
CC1=C2CC3C(C4CC4C3(C=C2OC1=O)C)CO
4.5 lsomeric SMILES
CC1=C2C[C@H]3[C@@H]([C@H]4C[C@H]4[C@@]3(C=C2OC1=O)C)CO
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
