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
0.6823 -1.6157 0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0144 -1.5421 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -0.8794 1.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2650 -1.5232 -0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1437 1.7006 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8272 1.9502 -0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9809 -0.2598 -0.2834 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 0.5177 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 1.2050 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 -1.1580 -0.3898 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8560 -0.8379 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4889 -0.9246 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3005 2.6624 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 -1.5658 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7153 1.1453 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2131 0.1977 0.3146 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5138 0.4288 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 -0.7661 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2931 0.5102 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 -2.2794 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0903 3.5403 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2512 -0.9201 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2124 -0.9443 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8168 1.3583 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -0.2795 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6215 2.9451 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3019 2.8758 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 -2.6203 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 2.1987 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 0.5769 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 0.9432 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2665 0.9880 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8859 -0.1885 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 -2.6126 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 -3.1510 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 -1.9773 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1971 4.5951 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 3.3234 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 3.4055 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4711 -1.3354 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8036 -1.7729 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1407 -0.6141 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5643 2.4558 -2.0469 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-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]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-RGURZIINSA-N
4.4 Canonical SMILES
CCC1=CC(=O)OC2=C1C=CC(=C2)OC(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
