3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
1.9486 2.3490 -0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 1.7251 -1.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5096 -1.0804 1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 1.0564 0.3907 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8668 1.6063 0.4569 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7227 0.0843 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 1.1555 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 1.2929 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7231 -1.3725 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 0.5391 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5981 -2.1917 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2574 -0.6783 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 -1.6415 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 -2.3496 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 0.8662 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3748 -0.1368 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6155 -3.2799 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 2.0560 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 1.9517 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7496 0.3550 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 0.1982 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9589 0.3102 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 2.0717 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2031 1.1627 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -1.4610 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 -1.8447 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 -2.7327 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6374 -1.1103 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5121 -2.4014 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4179 -0.3234 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9796 -4.0270 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1637 -3.8209 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 -2.7241 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 2.9720 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 2.0152 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3725 2.1269 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 8 2 0 0 0 0
3 12 1 0 0 0 0
3 16 1 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
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 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
(3R,5R,8Z)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
4.2 InChl
InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15+/m0/s1
4.3 InChlKey
CVIVANCKIBYAOP-HBXAWUERSA-N
4.4 Canonical SMILES
CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C
4.5 lsomeric SMILES
C/C/1=C/CC[C@@]2([C@@H](O2)C(=O)C3=C(C1)OC=C3C)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
