3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
3.0833 0.0090 -0.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4606 0.8085 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1977 -2.4529 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -1.3142 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0211 -0.4413 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5262 -0.5009 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 -1.2374 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 -0.5065 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 -0.1836 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1749 0.6932 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 0.6052 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 -0.9575 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7474 1.2427 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6023 0.1947 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9769 1.3595 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 2.6814 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2198 -2.1060 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3494 -1.8158 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 0.0362 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0863 0.3478 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 -0.4691 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 1.0526 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1090 -1.9705 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6778 0.2512 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3715 2.0918 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8314 1.8844 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3603 0.6287 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 2.9390 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 2.9800 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 3.2652 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-bis(5-methylfuran-2-yl)propan-1-one
4.2 InChl
InChI=1S/C13H14O3/c1-9-3-5-11(15-9)6-7-12(14)13-8-4-10(2)16-13/h3-5,8H,6-7H2,1-2H3
4.3 InChlKey
CNSHKPKINJRIIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(O1)CCC(=O)C2=CC=C(O2)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
