3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-5.2974 -0.7023 -0.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2060 1.4751 -0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 -0.2100 -0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1383 0.5479 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1425 -0.5221 0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0800 0.5682 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5972 0.2876 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 1.9536 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4353 -1.9647 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 -0.7489 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -0.4528 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 0.8256 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4112 -1.4563 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4447 1.1003 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 -1.1814 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 0.0969 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 0.3832 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2554 -0.4797 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 1.3398 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4007 -0.3860 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0745 0.7883 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2571 1.0981 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9869 -0.6398 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6798 0.2150 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4412 2.7151 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7182 1.9902 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 2.2501 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5336 -0.5864 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 -2.1159 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 -2.6876 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 -2.2425 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9527 -1.8325 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 -0.3136 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 1.6154 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0208 -2.4559 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8283 2.1027 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3402 -1.9916 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2319 -0.4987 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 38 1 0 0 0 0
2 17 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoic acid
4.2 InChl
InChI=1S/C14H21NO2/c1-10(14(2,3)4)15-9-11-5-7-12(8-6-11)13(16)17/h5-8,10,15H,9H2,1-4H3,(H,16,17)
4.3 InChlKey
MZFNSUBLEYTXHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(C)(C)C)NCC1=CC=C(C=C1)C(=O)O
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
