3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-1.2914 -1.7056 -1.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2048 1.8045 0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5534 2.7253 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1133 -0.7038 0.3612 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2031 -1.3580 -0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4303 -0.4731 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3846 -1.4287 -0.1851 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1685 0.7728 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 0.9052 -0.5768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1392 -0.7683 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8957 1.4804 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 -2.7795 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 -0.6504 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4707 1.5015 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6994 0.6775 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1122 -1.4309 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 -0.9449 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 -0.3748 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 -2.3934 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 0.8454 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1770 -1.8029 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0138 -0.2609 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7418 -0.2936 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 2.5259 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 -2.7948 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 -3.2163 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6087 -3.4348 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5832 -1.2101 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 1.1921 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 -2.2406 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0938 1.4317 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 30 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
4.2 InChl
InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3/t7-,8+,11-,12+/m1/s1
4.3 InChlKey
MPVZRKBKGSHLGP-FCMYFTRRSA-N
4.4 Canonical SMILES
CC1CC(C=C2C1(C(C=CC2=O)O)C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H](C=C2[C@]1([C@@H](C=CC2=O)O)C)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
