3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-3.1581 0.5160 -1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 0.1691 -0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5994 1.0802 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0253 -0.2844 0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3432 2.2010 0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0415 1.1960 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6596 2.1102 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 -0.4393 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 -1.3932 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1617 0.7010 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 3.6064 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8878 0.0451 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 -1.2624 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 -1.5275 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -2.3766 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 -2.7452 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 -1.5965 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 1.1143 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 -0.3266 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 2.0486 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 1.2046 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4957 2.1185 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 2.5707 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 2.6613 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4824 -2.3598 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5056 4.3662 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 3.7553 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 3.7900 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8772 -2.6093 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 -3.2940 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5569 -2.0954 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 -3.1773 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6728 -2.5545 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 -3.5143 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 -1.7689 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0870 -2.4512 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 -0.7287 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 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
8 14 2 0 0 0 0
9 13 2 0 0 0 0
9 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 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
4. 国际命名与标识
4.1 IUPAC Name
(4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
4.2 InChl
InChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12-/m0/s1
4.3 InChlKey
RDQAKTSDUZUBQC-WCQGTBRESA-N
4.4 Canonical SMILES
C[C@H]1CC(=O)C(=C(C)C)[C@@H]2[C@@H]1CC(=O)C(=C2)C
4.5 lsomeric SMILES
-
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
