3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-2.1411 0.2693 -2.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 0.1830 0.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 0.5966 0.9663 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1166 -0.7837 0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5250 -0.7262 -0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2504 1.7051 -0.1223 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1718 1.7775 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 0.4346 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 -0.5925 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 0.4213 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 -1.4007 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 3.0891 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 -0.1204 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1979 -1.1022 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8472 -1.9230 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9209 -0.1047 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1595 -1.7230 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2588 0.8950 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1460 -1.4694 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7022 -1.6455 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 1.4684 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2050 2.4706 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8758 2.1465 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 -0.2602 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1944 1.3870 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 0.1493 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5141 -2.1574 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 3.3494 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 3.8604 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7131 3.1373 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6645 -1.8400 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9623 -2.2454 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1132 -2.7164 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7408 -0.1392 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2153 -0.7385 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8678 0.9331 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6243 -0.9534 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 -2.4389 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9484 -2.2585 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
4.2 InChl
InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15-/m1/s1
4.3 InChlKey
CUTPLKRCZNTUMR-CKRXIKOQSA-N
4.4 Canonical SMILES
CC1CC(=O)C(C2C1CC(=O)C(=C2)C)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)[C@@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)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
