3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
8.1880 0.8627 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6169 -0.5875 1.6614 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 1.6750 0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7610 1.0752 1.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 0.6326 -1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3056 2.2763 1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1247 0.4591 -2.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5775 0.6841 0.1858 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4223 2.1974 -0.5727 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 -1.6973 0.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3017 -0.2137 1.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9514 -2.0539 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 -2.0380 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7146 -3.5314 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8074 -0.0134 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3599 1.2563 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8672 2.1939 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 -0.5188 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6537 -0.8448 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7808 0.7352 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3309 0.1073 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 -1.3824 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5293 1.1382 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 0.2627 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2968 -2.0781 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 -0.9965 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7323 1.4339 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5981 -0.1657 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6720 1.3231 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 1.5520 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5584 -2.3497 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2087 -1.3939 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6528 -2.3204 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 0.0795 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2004 -1.4797 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9304 -1.7828 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 -1.6746 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 -3.1209 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 -1.5974 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9940 0.9035 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8642 -3.7374 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 -3.8310 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4116 -4.1567 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2381 1.8943 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 3.2074 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1629 0.9648 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9452 2.8666 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 -2.3767 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1838 2.1400 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8344 -2.8619 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 -1.6900 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1239 0.5685 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 2.5750 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 1.4252 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0297 -3.3107 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1885 -1.6039 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 46 1 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 16 2 0 0 0 0
5 24 1 0 0 0 0
5 30 1 0 0 0 0
6 27 2 0 0 0 0
7 29 2 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 40 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
9 47 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 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
16 17 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 23 1 0 0 0 0
21 27 1 0 0 0 0
21 28 2 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
25 31 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
28 32 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 2 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-methyl-2-[[2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid
4.2 InChl
InChI=1S/C23H24N2O7/c1-3-13(2)21(22(28)29)25-19(26)11-24-20(27)12-31-14-8-9-16-15-6-4-5-7-17(15)23(30)32-18(16)10-14/h4-10,13,21H,3,11-12H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t13-,21-/m0/s1
4.3 InChlKey
SKBIEKVODOEATC-ZSEKCTLFSA-N
4.4 Canonical SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)CNC(=O)COC1=CC2=C(C=C1)C3=CC=CC=C3C(=O)O2
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
