3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-3.5797 -1.0633 -0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 1.6742 0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 3.1441 0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7146 -0.1490 -0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9056 -2.1146 0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 -1.0335 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -2.5218 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 -0.3244 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 1.0796 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 -0.3681 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8197 -2.9345 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -3.2455 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 1.0127 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2610 -0.9776 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 1.7331 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 1.7889 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 -0.2571 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 1.1236 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 -0.9483 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4978 -0.9868 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 2.1456 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 3.9415 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 -0.7191 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 -2.9608 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8963 -2.7571 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6692 -4.0076 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 -2.4026 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 -2.8475 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6428 -4.3099 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9957 -3.2079 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 -2.0453 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3239 2.8106 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 1.7023 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 -1.9324 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2276 -0.1917 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9907 -0.8351 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4823 2.8748 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1210 2.6358 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3317 1.3125 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1969 3.7896 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1750 4.9923 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 3.7088 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6948 0.0350 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0106 -1.5886 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3862 -0.9973 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylate
4.2 InChl
InChI=1S/C18H22O5/c1-10(2)16-13-7-11(18(19)23-6)8-14(20-3)12(13)9-15(21-4)17(16)22-5/h7-10H,1-6H3
4.3 InChlKey
GSTMRVNEXXLECT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C2C=C(C=C(C2=CC(=C1OC)OC)OC)C(=O)OC
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
