3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
0.5519 0.9904 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3383 -3.7290 0.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 0.4647 3.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9003 -0.9772 -2.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6446 3.2473 -0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 2.0186 2.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 0.9821 -2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6778 -0.2015 0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 -1.3169 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 -1.3653 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 -0.2038 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 -0.2100 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0594 -2.5746 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 -0.3155 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 -0.1574 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 1.0599 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 -1.4383 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4256 -2.6112 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 2.1801 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8031 1.0863 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2198 2.2030 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 0.8476 2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 0.0209 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0887 -1.2336 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5090 -2.2571 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 -0.2712 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 -1.2540 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6311 0.6919 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 -1.0706 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2496 -1.5122 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 -3.5485 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 3.1359 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3471 0.4529 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0097 0.7387 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 2.0969 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 -4.4630 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 1.2344 3.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 -0.8367 -3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 36 1 0 0 0 0
3 22 1 0 0 0 0
3 37 1 0 0 0 0
4 23 1 0 0 0 0
4 38 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 12 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 22 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 23 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[carboxymethyl-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino]acetic acid
4.2 InChl
InChI=1S/C15H15NO7/c1-8-4-14(22)23-15-9(8)2-3-11(17)10(15)5-16(6-12(18)19)7-13(20)21/h2-4,17H,5-7H2,1H3,(H,18,19)(H,20,21)
4.3 InChlKey
RJPSHDMGSVVHFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2CN(CC(=O)O)CC(=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
