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
2.1576 -2.0043 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -1.5850 0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9621 0.2998 -0.2087 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1491 1.6040 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 1.1536 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5934 -0.2267 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9252 -0.8093 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -0.8677 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 1.9478 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -0.0695 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 1.3286 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9834 0.0990 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 -2.3513 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1284 -0.7053 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 2.1862 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4589 0.3010 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 2.2962 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 2.1040 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 3.0270 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 0.0345 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 0.9258 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5416 -0.8312 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -2.8047 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6947 -2.7129 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0050 -2.7501 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 -0.0016 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2630 -1.2642 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4951 2.0644 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 1.9542 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6288 3.2494 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 -2.0145 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 14 1 0 0 0 0
2 31 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-6-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C13H16O2/c1-7-4-10-5-8(2)13(15)12(10)9(3)11(7)6-14/h4,8,14H,5-6H2,1-3H3/t8-/m1/s1
4.3 InChlKey
FUOYIVLWRSGBHK-MRVPVSSYSA-N
4.4 Canonical SMILES
CC1CC2=C(C1=O)C(=C(C(=C2)C)CO)C
4.5 lsomeric SMILES
C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CO)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
