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
-1.7068 -0.0953 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0851 1.6140 -1.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 1.9278 -0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 -1.0115 2.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6932 2.4441 -2.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9580 0.7520 -0.7277 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0193 2.7283 -0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 0.3381 0.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0414 1.2099 0.9874 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0296 -0.0703 0.5917 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3261 -1.2772 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 1.1244 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5937 -0.3349 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7047 0.6543 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9448 -0.3599 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 -0.1724 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -1.4773 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3040 -2.1908 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 -0.1706 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6996 0.4344 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 0.7492 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 -1.2521 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8368 -1.1699 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 -2.5910 -2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 -3.3044 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2790 0.5654 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9238 -1.4114 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8744 -3.5044 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0094 2.2751 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 1.6151 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0975 1.9614 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2096 -0.3301 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3950 1.0190 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8663 -0.7765 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8600 -2.0461 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6390 1.5194 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9013 0.1992 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7723 1.5594 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 -2.0468 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5056 -1.8923 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 0.4847 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3515 -2.7452 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 -4.0155 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2686 0.5766 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1201 -1.3408 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5443 -2.4135 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8875 -1.3082 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0885 -4.3711 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4652 2.4199 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4985 3.1883 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6769 0.5719 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 12 2 0 0 0 0
4 16 2 0 0 0 0
5 30 2 0 0 0 0
6 31 1 0 0 0 0
6 51 1 0 0 0 0
7 31 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 21 1 0 0 0 0
15 26 2 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
17 24 1 0 0 0 0
17 34 1 0 0 0 0
18 25 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 28 2 0 0 0 0
24 42 1 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 30 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2S)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetyl]amino]acetic acid
4.2 InChl
InChI=1S/C22H20N2O7/c1-13-9-20(28)31-17-10-15(7-8-16(13)17)30-12-18(25)24-21(14-5-3-2-4-6-14)22(29)23-11-19(26)27/h2-10,21H,11-12H2,1H3,(H,23,29)(H,24,25)(H,26,27)/t21-/m0/s1
4.3 InChlKey
RCJDODISHKPZQJ-NRFANRHFSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)N[C@@H](C3=CC=CC=C3)C(=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
