3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.4835 0.8060 2.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6492 -1.5154 -0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2733 -1.8591 -2.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 -1.7911 0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 -0.0251 -0.2849 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2974 -0.8934 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6576 -0.9513 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1497 -0.1699 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6695 1.4423 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8753 -1.8644 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4358 0.2557 1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 -0.7283 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2532 2.1625 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 1.9974 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8299 -2.7045 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7206 -2.4499 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4104 -0.8669 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 0.1172 2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7249 -0.4442 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 3.5040 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 3.3388 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3980 4.0919 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 -1.4524 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 -0.4198 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 -1.9183 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 -0.5897 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 0.0493 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4698 -1.3586 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 -1.4154 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3100 -0.8599 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 -1.0556 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 1.7128 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 1.4579 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4648 -3.7312 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8200 -2.7516 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 -2.2743 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -1.7417 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1234 -3.3689 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7029 -2.7054 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 0.4424 3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 -0.5333 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 4.0905 -2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 3.7970 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 5.1362 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8850 1.0393 3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3360 -1.9121 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 45 1 0 0 0 0
2 23 1 0 0 0 0
2 46 1 0 0 0 0
3 23 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 18 1 0 0 0 0
12 17 2 0 0 0 0
12 31 1 0 0 0 0
13 20 1 0 0 0 0
13 32 1 0 0 0 0
14 21 2 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-[1-phenyl-3-(propan-2-ylamino)propyl]benzoic acid
4.2 InChl
InChI=1S/C19H23NO3/c1-13(2)20-11-10-16(14-6-4-3-5-7-14)17-12-15(19(22)23)8-9-18(17)21/h3-9,12-13,16,20-21H,10-11H2,1-2H3,(H,22,23)
4.3 InChlKey
LXKJBTVDQUGPBU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCCC(C1=CC=CC=C1)C2=C(C=CC(=C2)C(=O)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
