3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-1.6563 -1.6974 -0.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 0.3388 -0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7720 1.8784 -1.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7864 1.4575 -0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 -1.7957 -0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 -4.4287 0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3165 -3.2175 0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4080 0.5055 -0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0279 1.1339 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8191 0.5844 0.2216 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6394 2.6105 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3087 0.3120 2.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5657 1.3529 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 -0.6870 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 -0.4725 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -2.0546 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 -0.8066 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3271 -1.8145 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4915 -0.6848 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 -3.1881 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9357 0.2495 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -3.0633 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7891 -2.1547 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 -0.8936 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 1.5384 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2783 2.0357 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7103 2.2587 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9573 3.2532 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3893 3.4762 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0128 3.9734 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1040 1.0761 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2266 -0.4340 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1995 3.2298 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5709 2.7640 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8595 2.9866 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 0.3911 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5869 0.6598 3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5827 -0.7456 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8827 1.3735 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 0.2082 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 -0.0042 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1169 0.2962 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4430 -3.9399 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6116 -0.9406 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2925 2.3434 -2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 1.4915 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2316 1.8844 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 -4.3926 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 3.6411 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4331 4.0370 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5412 4.9214 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 45 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 20 1 0 0 0 0
6 48 1 0 0 0 0
7 23 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 15 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
16 23 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C22H21NO7/c1-12(2)21(22(27)28)23-19(26)11-29-14-8-15(24)20-16(25)10-17(30-18(20)9-14)13-6-4-3-5-7-13/h3-10,12,21,24H,11H2,1-2H3,(H,23,26)(H,27,28)/t21-/m0/s1
4.3 InChlKey
MMMKHKOPUKRPLE-NRFANRHFSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)O)NC(=O)COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)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
