3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
-0.5333 1.9533 0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3097 -1.1517 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 0.2503 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1009 -0.4623 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6503 -0.6839 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9292 0.5048 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9871 0.0127 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 -0.1870 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1452 -0.9717 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3940 0.7535 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 0.1185 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 0.8599 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4366 0.3327 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 -1.0290 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5047 1.1956 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9716 -1.5278 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8063 0.6969 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 -0.6648 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4615 0.7274 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5342 1.0539 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 -0.9001 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 -1.2870 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6597 -1.1322 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5325 -1.5087 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9985 0.9639 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0014 1.3230 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1416 0.8040 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9734 0.4902 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4930 -0.9861 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 -0.6332 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0345 -1.7556 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0920 -0.4542 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2035 -1.4483 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9707 -0.9470 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9843 1.9316 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8726 -1.7344 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3413 2.2596 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 -2.5887 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6298 1.3794 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9217 -0.4171 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 18 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(4-hydroxyphenyl)dec-1-en-3-one
4.2 InChl
InChI=1S/C16H22O2/c1-2-3-4-5-6-7-15(17)11-8-14-9-12-16(18)13-10-14/h8-13,18H,2-7H2,1H3/b11-8+
4.3 InChlKey
OSHSLMUZKCDEDD-DHZHZOJOSA-N
4.4 Canonical SMILES
CCCCCCCC(=O)C=CC1=CC=C(C=C1)O
4.5 lsomeric SMILES
CCCCCCCC(=O)/C=C/C1=CC=C(C=C1)O
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
