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
1.0577 -0.4725 -0.9432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 -0.3335 1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1709 0.1747 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 -0.2210 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1969 -0.8067 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 0.1109 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 0.3912 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 1.5402 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7308 -1.5867 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -2.1590 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 0.7604 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 -0.2495 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 -2.5481 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8766 2.5019 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6991 0.7849 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1409 2.1127 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6516 -0.7231 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 1.0003 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 -0.4964 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 1.1961 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0783 1.8811 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7122 -1.9139 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 -2.9150 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4261 0.4792 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 -3.6010 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0927 -0.0143 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6050 1.6919 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4294 0.9796 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 3.5547 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 2.8618 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 2 0 0 0 0
4 9 1 0 0 0 0
4 11 2 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 13 2 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
naphthalen-1-yl butanoate
4.2 InChl
InChI=1S/C14H14O2/c1-2-6-14(15)16-13-10-5-8-11-7-3-4-9-12(11)13/h3-5,7-10H,2,6H2,1H3
4.3 InChlKey
XIVJNRXPRQKFRZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)OC1=CC=CC2=CC=CC=C21
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
