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
-1.8555 2.4044 -0.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 0.8214 1.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 -1.2998 0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 0.4888 1.8991 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 -0.1561 -0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 1.0532 -0.2869 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8082 1.4332 -0.7724 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1153 1.3004 0.3924 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1202 0.3437 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 0.7608 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 0.4352 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 -1.0258 0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9743 -1.1889 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 0.9025 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 -2.0229 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 -1.5688 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 -2.0775 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 -0.2093 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 2.2596 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 -2.6542 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 1.1922 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 2.3047 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 0.6883 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1497 0.6123 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 -1.2094 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 -1.6394 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4315 -1.5558 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 -3.0292 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 -1.7866 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 -1.2257 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6643 2.6770 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1439 2.9528 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 2.2171 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7708 -3.6058 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3426 -2.8717 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0813 -1.9795 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 10 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 3 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,7R,12S,13S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,10-diene-9,15-dione
4.2 InChl
InChI=1S/C15H16O5/c1-7-4-3-5-15-12(20-15)11(19-14(15)17)10-8(2)13(16)18-9(10)6-7/h4,9,11-12H,3,5-6H2,1-2H3/t9-,11+,12+,15+/m1/s1
4.3 InChlKey
CVZMILBWBVELOQ-ZFVXVEAMSA-N
4.4 Canonical SMILES
CC1=CCCC23C(O2)C(C4=C(C(=O)OC4C1)C)OC3=O
4.5 lsomeric SMILES
CC1=CCC[C@@]23[C@@H](O2)[C@H](C4=C(C(=O)O[C@@H]4C1)C)OC3=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
