3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-1.5324 0.0945 0.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3970 0.0122 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2639 -0.3774 -1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3778 0.7011 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7455 1.7499 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5480 -1.9279 -0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 -1.0476 0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9299 -0.2352 -0.4423 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 0.2820 -1.6430 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0220 -0.4228 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0083 0.2800 0.3706 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4359 -1.8932 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 -0.2989 2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9573 -0.0478 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0075 -1.4967 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3341 0.2171 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 0.6718 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1576 0.6621 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 0.5491 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 -2.3384 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0071 2.7360 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 -0.2473 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7931 2.0532 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1992 2.0398 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2005 -2.0883 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 0.5637 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 -2.8772 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4753 -1.3533 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0276 4.2075 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 -0.1679 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 0.0750 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8222 1.3494 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4197 -2.0017 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4983 -2.3451 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7150 -2.4765 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8901 -0.8489 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7903 -0.6990 3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 0.7504 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9855 -1.2058 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 -3.2126 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 -1.8647 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2435 -0.1467 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9333 -1.3055 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8718 2.6064 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1546 2.5558 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2793 -3.1573 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 0.3903 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 1.6315 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1206 -2.0720 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 -3.5206 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1711 -3.4762 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3201 1.0291 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 4.4142 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1708 4.6943 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9304 4.6664 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1309 -0.3763 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 26 1 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 16 1 0 0 0 0
3 56 1 0 0 0 0
4 16 2 0 0 0 0
5 19 2 0 0 0 0
6 28 2 0 0 0 0
7 30 2 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 39 1 0 0 0 0
9 22 1 0 0 0 0
9 30 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
15 25 2 0 0 0 0
17 23 2 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
20 27 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
21 29 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C21H26N2O7/c1-5-13-8-18(26)30-15-7-12(4)6-14(19(13)15)29-10-17(25)22-9-16(24)23-20(11(2)3)21(27)28/h6-8,11,20H,5,9-10H2,1-4H3,(H,22,25)(H,23,24)(H,27,28)/t20-/m0/s1
4.3 InChlKey
OHTNRRHEUFNYHM-FQEVSTJZSA-N
4.4 Canonical SMILES
CCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)NCC(=O)N[C@@H](C(C)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
