3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
-1.1242 2.1892 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 -2.2709 0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8884 -0.3911 -0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9296 0.2316 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5503 -0.3803 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0815 -0.7571 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 0.6316 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4539 -0.1673 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 0.0379 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5535 -1.2081 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9181 1.0250 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 0.4782 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 1.2653 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 0.8281 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2466 -0.5291 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 1.7716 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5747 -0.9429 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5879 0.0006 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2729 1.3579 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7776 -3.1704 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9672 0.6131 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0747 1.0937 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4162 -1.2620 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4852 -0.7193 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0742 -1.1102 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9090 -1.6363 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5226 0.9917 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5619 1.5079 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6613 0.6790 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4585 0.2169 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 -0.3088 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 -0.8206 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5936 -1.5941 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5269 -0.7662 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3903 -2.0506 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 -0.5612 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 2.3103 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 -1.2378 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 2.8335 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0524 2.1035 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4482 0.3963 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 -4.1823 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0842 -3.1355 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2752 -3.0147 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 41 1 0 0 0 0
4 5 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 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 40 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-3-one
4.2 InChl
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h9-13,19H,3-8H2,1-2H3/b11-9+
4.3 InChlKey
AXMBOMODZLJDKX-PKNBQFBNSA-N
4.4 Canonical SMILES
CCCCCCCC(=O)C=CC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
CCCCCCCC(=O)/C=C/C1=CC(=C(C=C1)O)OC
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
