3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-2.3675 -0.1304 2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 -1.3151 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 2.8521 -0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 2.4021 1.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 -1.4160 -0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6926 0.2714 0.8606 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2924 -0.8980 -0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1958 0.4664 1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2500 -0.7326 -1.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1689 -0.4501 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 -0.7718 -0.5343 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7523 -0.8788 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 1.5556 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 -2.2916 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 0.6376 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 1.6641 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9426 -1.6527 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 1.2299 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 2.5788 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4173 -1.3210 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 0.5672 -2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2067 -1.2036 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6997 -1.2327 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 0.0691 2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 1.4539 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 0.2958 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1508 0.0363 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 -1.3352 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 -1.3817 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0812 -1.9161 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 -0.2910 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 -3.0827 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 -2.3430 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 -2.5498 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -1.4102 -3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -2.7064 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 -1.5342 -3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 3.4333 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 1.1629 -3.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4107 0.4819 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9831 -0.4196 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9653 -2.0804 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2861 -1.1875 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9964 -0.3875 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9760 -2.1531 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 0.1736 3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7720 0.0602 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 0.9587 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 13 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 18 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 2 0 0 0 0
18 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,8S,9S,10S,13R)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+,16+,18-,19-/m0/s1
4.3 InChlKey
WNPQEVZAOIQRLM-MFLGIWNWSA-N
4.4 Canonical SMILES
CC1CCC2C3(C1(C(C4=C(C3=O)OC=C4C)OC(=O)C(C)C)C)O2
4.5 lsomeric SMILES
C[C@H]1CC[C@@H]2[C@]3([C@@]1([C@@H](C4=C(C3=O)OC=C4C)OC(=O)C(C)C)C)O2
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
