3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-0.3597 0.2554 -1.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8948 0.9818 0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2211 -1.7552 0.8456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4980 -0.9407 -1.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 1.1428 0.1384 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9869 0.4911 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 0.7557 -0.5869 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3897 0.0878 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3690 0.4734 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2115 2.5581 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 0.8516 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4392 -1.2919 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7617 0.2361 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 -1.9074 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 -0.7952 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 -1.1435 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6317 0.7989 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 -0.5924 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 1.8309 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 1.0796 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 0.2592 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 3.0923 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 2.7034 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 3.0518 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 1.9274 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5514 -1.9095 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 0.6659 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6895 -2.9821 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7484 -1.6353 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 0.3946 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 -2.5689 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 16 2 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
16 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]acetic acid
4.2 InChl
InChI=1S/C11H15NO4/c1-12(7-11(15)16)6-10(14)8-3-2-4-9(13)5-8/h2-5,10,13-14H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
4.3 InChlKey
HIYGSKMMSXCQJE-JTQLQIEISA-N
4.4 Canonical SMILES
CN(CC(C1=CC(=CC=C1)O)O)CC(=O)O
4.5 lsomeric SMILES
CN(C[C@@H](C1=CC(=CC=C1)O)O)CC(=O)O
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
