3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
4.8025 0.4143 -0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0073 0.0470 -0.3619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 1.1450 -1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 -0.7129 0.4519 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3026 -0.7851 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 0.2463 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 -0.9200 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 0.2979 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 -1.9321 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 -2.0005 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 -0.5279 1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 1.3271 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8510 -0.9713 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4621 0.3870 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 0.1116 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1081 1.2588 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5502 1.4246 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7809 1.1901 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 -1.6539 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 1.1942 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3651 -2.7846 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0442 -2.9069 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 -0.6597 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 0.4719 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6181 -1.2630 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3178 2.2334 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 -1.8609 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 2.1356 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1867 2.4184 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4836 1.2768 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5970 1.3364 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8239 0.9649 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4974 2.0701 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7404 1.3797 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 14 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 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
4.2 InChl
InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3/t10-/m0/s1
4.3 InChlKey
ZFYFBPCRUQZGJE-JTQLQIEISA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC
4.5 lsomeric SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=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
