3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
0.6580 -1.9655 0.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2363 1.8271 0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 -0.8192 1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6107 3.6547 0.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8369 1.6738 -1.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3476 2.2927 -0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8171 -0.2762 -0.2204 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1538 -0.3634 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4659 0.2664 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 -1.4646 -0.3803 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0780 0.4397 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 -1.4406 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 -0.5700 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 -0.0779 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9139 -1.7336 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9303 0.3970 0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6369 -2.2672 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 -0.8341 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 1.5880 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2879 -2.6231 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3948 -1.1043 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 2.4487 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0488 -0.5882 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 1.5400 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 -0.6982 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3386 0.0479 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3644 -1.3801 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 0.5812 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7014 -2.4247 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 0.8441 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4743 -3.3334 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5430 2.0847 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -0.3225 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4962 -3.1238 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7259 -3.3767 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 -2.3018 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2663 -1.6810 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7543 -0.2929 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7664 -1.7646 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8869 -0.0924 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6963 -1.3976 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4348 -1.0427 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 2.4253 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 18 2 0 0 0 0
4 22 2 0 0 0 0
5 24 1 0 0 0 0
5 43 1 0 0 0 0
6 24 2 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 19 2 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 21 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
4.2 InChl
InChI=1S/C17H19NO6/c1-4-11-7-15(19)24-14-8-12(5-6-13(11)14)23-10(3)16(20)18-9(2)17(21)22/h5-10H,4H2,1-3H3,(H,18,20)(H,21,22)/t9-,10+/m0/s1
4.3 InChlKey
MJYPAMOKFYGEPF-VHSXEESVSA-N
4.4 Canonical SMILES
CCC1=CC(=O)OC2=C1C=CC(=C2)O[C@H](C)C(=O)N[C@@H](C)C(=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
