3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.8145 2.1529 -0.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 0.4754 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6796 -0.0505 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 0.3134 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5855 0.8120 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9299 -1.0797 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -1.9332 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -1.4204 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 -0.0601 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8759 0.1933 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8387 1.1668 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 -1.5783 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1344 0.6541 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 -3.4158 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3352 -0.7158 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3057 1.5745 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 2.9115 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0731 1.5645 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3292 -2.0954 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 -1.1425 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 0.4149 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2956 0.1535 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0408 -0.8784 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3525 0.5821 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 0.6758 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7102 2.2410 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 -2.6399 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 -3.8377 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 -3.9228 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4860 -3.6577 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 -1.1271 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5190 1.9939 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1129 2.3959 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2005 1.0537 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 2.9262 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1961 3.9388 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 2.5145 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 14 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 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
1-methoxy-4,7-dimethyl-2-propan-2-ylnaphthalene
4.2 InChl
InChI=1S/C16H20O/c1-10(2)14-9-12(4)13-7-6-11(3)8-15(13)16(14)17-5/h6-10H,1-5H3
4.3 InChlKey
VGVIMJDJAUQYDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)C(=CC(=C2OC)C(C)C)C
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
