3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
0.2663 -0.9627 -1.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 -1.6933 -0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1476 -0.4490 0.5777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7250 -0.1609 -0.6643 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6222 -0.1637 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 0.3260 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 -0.5576 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 1.1245 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5584 -1.1909 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3283 0.3583 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 1.3854 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 -0.9299 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 0.5047 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 0.5877 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7751 0.6368 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4222 1.6440 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7442 -0.4593 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 -1.5175 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 0.8877 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 1.4049 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 0.0035 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 0.1593 2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 1.9389 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2498 -2.1998 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 2.3935 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 -1.7381 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 -1.8889 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9271 1.2767 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2581 0.9213 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9106 1.4477 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2864 -0.2429 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3666 1.1882 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 2.3577 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5911 2.2046 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 -0.7203 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5345 -0.0870 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 -1.3581 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 27 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 12 2 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 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
5-hydroxy-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
4.2 InChl
InChI=1S/C15H20O2/c1-10(2)9-14(16)15(17)12(4)13-7-5-11(3)6-8-13/h5-9,12,15,17H,1-4H3
4.3 InChlKey
GEYUWGLUFTZZAX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(C)C(C(=O)C=C(C)C)O
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
