3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 24 0 1 0 0 0 0 0999 V2000
-1.7619 -1.5945 -1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2150 -0.6269 -0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4482 -1.1830 0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2403 1.4949 -0.2369 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 1.0101 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 0.6538 -0.3512 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3550 0.5711 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 -0.6902 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 1.4398 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5137 -0.7838 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0772 -1.0947 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5047 1.0352 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 -0.2320 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 0.5757 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0452 2.0971 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 0.8230 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -1.3685 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 2.4275 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 1.3500 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 1.2302 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 -2.0828 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 1.7164 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0537 -2.5294 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6726 0.0929 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 12 2 0 0 0 0
9 18 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-3-(4-hydroxyphenyl)propanoic acid
4.2 InChl
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
4.3 InChlKey
OUYCCCASQSFEME-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC(C(=O)O)N)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白术 |
rhizome of Largehead Atractylodes |
Rhizoma Atractylodis macrocephalae |
| 半夏 |
tuber of Pinellia |
Rhizoma Pinelliae |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 瓜蒌 |
Trichosanthes Kirilowii Maxim |
- |
| 牛蒡子 |
achene of Great Burdock |
Fructus Arctii lappae |
| 山药 |
Common Yam Rhizome |
Rhizoma Dioscoreae |
| 檀香 |
Sandalwood |
Lignum Santaii Albi |
| 天竺黄 |
Chinese schinzostachyum Tabasheer |
Concretio Silicea Bambusae |
| 蜈蚣 |
Centipede |
Scolopendra subspinipes mutilans |
7. 相关靶点
8. 相关疾病