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
0.8491 1.0085 -1.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 0.6105 1.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9409 0.5375 -0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0849 -0.4721 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 -0.3240 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4808 -1.8240 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0138 -1.6276 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6048 0.2660 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9260 1.2356 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 0.1760 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 -0.5364 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1273 -2.8239 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7381 0.9105 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9914 2.7389 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9321 -1.6782 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 0.4058 2.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1494 1.3969 -1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 1.2643 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 -0.5182 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9402 -0.2214 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 -2.6207 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 -2.0624 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 -1.0042 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0181 -3.2471 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8481 -2.5896 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5760 -3.5932 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 1.0693 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9189 3.0573 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 3.1252 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 3.1344 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 -2.3743 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9400 -2.2454 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9416 -1.2842 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 0.8841 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2769 -0.1484 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4918 1.1974 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 2.0028 -2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 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
4. 国际命名与标识
4.1 IUPAC Name
1-[(1R)-3-methyl-2-(3-propan-2-ylfuran-2-yl)cyclopent-2-en-1-yl]ethanone
4.2 InChl
InChI=1S/C15H20O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-9,13H,5-6H2,1-4H3/t13-/m0/s1
4.3 InChlKey
MMNMYKIFFAFENP-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1=C([C@@H](CC1)C(=O)C)C2=C(C=CO2)C(C)C
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
