3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.5778 1.4208 1.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6499 -2.6498 0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 0.2546 0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1597 0.5491 -0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6383 -0.9651 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 1.8376 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8447 -0.6397 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2077 -0.0201 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 1.4960 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7675 3.0316 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 -2.2011 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 2.8332 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7051 -1.8785 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -0.2744 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 0.7878 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 -1.5736 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 0.5509 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 -1.8106 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 -0.7484 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6844 0.7145 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -0.6880 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 -1.2128 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3990 2.0151 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 1.7533 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 -0.8497 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9133 -0.4294 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 0.8193 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1585 -0.8748 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 3.1902 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8632 3.9394 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -2.9560 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 -2.6515 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 2.8978 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 3.6324 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 1.8037 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 -2.4225 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5559 1.3769 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7113 -2.8230 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3098 -0.9334 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,8aR)-8a-benzyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
4.2 InChl
InChI=1S/C17H20O2/c18-15-9-10-17(12-13-5-2-1-3-6-13)14(11-15)7-4-8-16(17)19/h1-3,5-6,14H,4,7-12H2/t14-,17+/m0/s1
4.3 InChlKey
ROEYZECCFLLDIA-WMLDXEAASA-N
4.4 Canonical SMILES
C1CC2CC(=O)CCC2(C(=O)C1)CC3=CC=CC=C3
4.5 lsomeric SMILES
C1C[C@H]2CC(=O)CC[C@@]2(C(=O)C1)CC3=CC=CC=C3
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
