3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
0.0001 0.0018 0.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 -1.2823 2.8586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 1.2904 2.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4647 1.8381 -2.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4625 -1.8446 -2.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2728 -3.4900 1.2480 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 3.4947 1.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 -2.3032 0.6503 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3457 2.3059 0.6449 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8285 -2.5701 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 2.5711 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5324 -1.3938 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5327 1.3928 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 -1.1603 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 1.1654 1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5659 -1.2684 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 1.2642 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -0.4331 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 0.4335 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -0.1826 -2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 0.1765 -2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 0.6528 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 -0.6543 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8316 0.7780 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8302 -0.7827 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1981 -2.0669 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 2.0678 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 -3.4435 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3573 -2.8362 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3589 2.8390 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 3.4429 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0872 -2.0091 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 2.0038 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1326 -0.5192 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 0.5221 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 -3.3360 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 -4.2818 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 3.3418 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 4.2848 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 -0.0960 -3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 0.0874 -3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 1.3982 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -1.3986 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3892 1.7656 -2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3870 -1.7742 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 24 1 0 0 0 0
4 44 1 0 0 0 0
5 25 1 0 0 0 0
5 45 1 0 0 0 0
6 8 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-amino-3-(4-hydroxyphenyl)propanoyl] 2-amino-3-(4-hydroxyphenyl)propanoate
4.2 InChl
InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)25-18(24)16(20)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19-20H2
4.3 InChlKey
RQMBRWXXDKLFAB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC(C(=O)OC(=O)C(CC2=CC=C(C=C2)O)N)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
7. 相关靶点
8. 相关疾病
