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
2.5876 -0.9344 -1.6494 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9450 0.2414 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5932 -0.7155 1.0209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1635 0.5717 0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5040 -1.8201 -0.0733 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0334 -0.3339 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 -2.1538 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 0.2670 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6092 1.3785 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 -0.9260 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 -3.1082 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7347 0.3720 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 1.2912 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 0.9787 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 2.0906 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0162 0.6004 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5581 2.2003 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1187 -1.1129 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 1.1857 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 -1.4541 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 0.3471 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 -1.2135 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 -2.8474 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4490 -2.6383 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 2.0941 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3147 -2.9579 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 -3.8993 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 -3.4720 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 2.7208 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 2.7468 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 1.4273 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 0.9610 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7748 1.0677 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 -0.4735 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 1.9411 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3024 2.9391 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5974 2.7182 1.2702 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,8R,8aS)-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+/m1/s1
4.3 InChlKey
RDQAKTSDUZUBQC-USWWRNFRSA-N
4.4 Canonical SMILES
CC1CC(=O)C(=C(C)C)C2C1CC(=O)C(=C2)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)C(=C(C)C)[C@@H]2[C@H]1CC(=O)C(=C2)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
