3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
2.3832 1.3822 -0.8404 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1559 0.6587 0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 0.9762 1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6326 -1.5861 -0.9339 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2919 -0.3411 -0.8754 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8614 -1.2434 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0665 -2.8842 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7018 0.7462 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 0.2430 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3873 -0.4305 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8237 -2.7750 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6200 -1.5104 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9927 1.0689 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 0.7136 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 2.4485 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2334 2.5335 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9826 -1.7046 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7237 -0.1899 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7687 -1.5836 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7677 -1.6779 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 -3.1500 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 -3.7069 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4780 1.7974 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5004 -3.6333 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -2.8354 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4188 -1.5188 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 3.1618 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 2.7559 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 2.4404 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 2.9774 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 2.2435 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 3.2709 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 2 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
4.2 InChl
InChI=1S/C13H16O3/c1-8(14)10-6-9-4-3-5-11(12(9)7-10)13(15)16-2/h5,7,9,12H,3-4,6H2,1-2H3
4.3 InChlKey
XDSHPWKVJIQSAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2C(C1)CCC=C2C(=O)OC
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
