3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
4.3226 -1.7048 -1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5282 -1.1424 1.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 0.5195 -2.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2390 1.9252 -0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 2.3044 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 1.3855 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8035 -0.6923 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8857 0.7812 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4369 0.2867 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -0.4295 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 1.0373 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5086 1.7439 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 1.4996 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9859 0.2554 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2166 1.6739 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 -0.5988 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4643 -1.9055 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7126 0.0239 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 -0.3164 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 0.8198 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7316 -2.1498 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3546 -1.1868 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -1.9211 -2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0881 -2.2091 2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7380 3.3320 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 2.3258 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0357 -1.1824 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 2.2826 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 2.7126 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 2.2691 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 0.0900 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 2.5551 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9965 -2.6726 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2185 0.7619 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 1.0460 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2319 -3.0922 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3412 -1.3776 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 -1.1208 -3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5819 -2.0819 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0620 -2.8446 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 -2.8758 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5878 -1.8155 3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9650 -2.7811 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 14 2 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 18 2 0 0 0 0
10 27 1 0 0 0 0
12 13 2 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3,4-dimethoxyphenyl)methyl]naphthalene-2-carboxamide
4.2 InChl
InChI=1S/C20H19NO3/c1-23-18-10-7-14(11-19(18)24-2)13-21-20(22)17-9-8-15-5-3-4-6-16(15)12-17/h3-12H,13H2,1-2H3,(H,21,22)
4.3 InChlKey
UBQYRPXGIQUWQD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3C=C2)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
