3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-1.1497 2.8391 -0.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 -2.4674 0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 -1.2481 -0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 0.0479 -1.9633 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 0.8267 0.9942 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 0.1992 0.4557 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7080 -0.9497 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 1.2543 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4386 -1.6369 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 0.6718 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6338 -0.6759 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -0.3164 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3823 1.5181 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -1.1578 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6763 1.0293 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 -0.3092 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 3.7427 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1067 -3.3677 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 -0.5549 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 -1.7036 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 1.9650 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9886 1.8287 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 -2.2833 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 -2.2808 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 1.1634 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 1.6519 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4723 1.6872 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9630 -0.6858 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 -1.5984 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 3.4348 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3740 3.8123 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 4.7308 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1157 -3.2957 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8772 -3.1648 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2447 -4.3858 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 12 2 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 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
4.2 InChl
InChI=1S/C13H17NO4/c1-17-10-3-4-11(18-2)9-7-13(14,12(15)16)6-5-8(9)10/h3-4H,5-7,14H2,1-2H3,(H,15,16)
4.3 InChlKey
SVFFDKYNFVUNGU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2CCC(CC2=C(C=C1)OC)(C(=O)O)N
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
