3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
4.2171 -3.3189 -0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2453 3.1972 -0.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6920 -0.1483 -2.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6596 -1.5071 -0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 -0.0095 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 1.1266 0.5782 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 0.0326 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 0.1160 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2094 -1.2088 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4618 1.1508 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9227 0.1617 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7891 0.6525 0.0753 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6923 1.1916 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 -1.0844 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6666 1.2336 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9142 -1.0424 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 -2.1314 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 2.0460 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0923 -0.4578 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 0.8248 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 -0.8286 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 -0.9363 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 -1.7209 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2390 1.6988 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 0.8226 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 1.4818 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 2.0989 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8160 -2.0201 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0924 2.1423 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5310 -1.9184 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4445 -1.6593 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 -2.4225 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 1.5303 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 2.3882 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5222 0.3955 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 1.9063 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9697 -3.0609 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 2.8927 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 -0.8640 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 37 1 0 0 0 0
2 18 1 0 0 0 0
2 38 1 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 18 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 19 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 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
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
4.2 InChl
InChI=1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m0/s1
4.3 InChlKey
WHGUXSYETMNGJA-LBPRGKRZSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC(C(=O)O)N)N(CCO)CCO
4.5 lsomeric SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCO)CCO
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
