3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-0.4468 -2.0437 -0.7655 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7271 2.2979 1.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8066 -2.4976 -0.8269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0572 -0.1983 -0.6641 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3220 -1.3250 0.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1673 0.8210 -1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8613 -1.1587 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 -0.8829 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 -0.6674 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9597 0.2983 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 1.6035 0.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0609 0.5131 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 1.3546 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 1.4378 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 -1.9752 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0880 -0.3510 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8364 0.9294 -2.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0393 1.8443 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6328 -0.7078 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 -2.0587 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7630 1.6018 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7277 0.2563 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 -0.2832 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 -0.1660 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 -1.5300 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 -0.2470 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 0.5891 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 2.2625 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 1.8131 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5470 -1.0345 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8966 0.2460 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6451 -0.9370 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6874 1.5694 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1245 1.0275 -2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 -0.1050 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7852 2.3089 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3682 2.5512 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 2.4506 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 15 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
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5E,8R,9S)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
4.2 InChl
InChI=1S/C15H20O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,8,12-14,16H,1,5-7H2,2-3H3/b10-4+/t12-,13+,14+/m1/s1
4.3 InChlKey
XJUHTEFWFCFCBI-WENQCULDSA-N
4.4 Canonical SMILES
CC1=CCC(C2C=C(CCC1O)C(=O)O2)C(=C)C
4.5 lsomeric SMILES
C/C/1=C\C[C@@H]([C@@H]2C=C(CC[C@@H]1O)C(=O)O2)C(=C)C
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
