3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-2.9315 1.5846 0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 -1.1780 1.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7713 2.9216 0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5633 -1.5693 0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 0.8528 -1.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0146 0.6409 -1.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0318 0.7053 0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 -0.7278 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3283 0.3247 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 -0.4992 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3545 -1.9489 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -1.0279 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 0.1924 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -2.0969 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 0.7091 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 -1.6109 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 1.8295 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 -0.0194 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 -0.4050 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4600 0.6198 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8535 0.7024 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 -2.8081 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 1.0438 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5319 -3.0534 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9806 0.9133 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 -2.4634 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 -1.9451 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2026 -1.2979 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6813 0.5015 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 0.6570 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 1.6295 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8242 -0.3285 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9137 1.4594 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0835 0.9043 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 34 1 0 0 0 0
6 21 2 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 31 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetic acid
4.2 InChl
InChI=1S/C14H13NO6/c1-8-4-14(19)21-11-5-9(2-3-10(8)11)20-7-12(16)15-6-13(17)18/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)
4.3 InChlKey
UVCYYTDPGVNBKH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCC(=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
