3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
2.6642 1.5459 1.1269 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8510 1.4679 0.4056 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 4.3441 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0011 5.5632 -0.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1116 1.5876 3.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5741 -0.6241 3.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 -2.8837 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4275 -2.7635 -1.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7854 -4.2877 -0.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 -3.0843 1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0394 -0.5099 -1.9129 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -0.6111 -2.8788 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 -1.1467 3.2343 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 1.3498 -1.6300 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 1.2693 -2.3089 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1762 -3.3846 1.7301 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 -3.7611 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 1.6598 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 0.2388 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 0.1590 2.7473 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1325 2.3412 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2635 2.2896 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4836 -1.3104 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 -1.4198 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9053 -0.3536 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5827 -0.4527 -1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1649 3.6528 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2311 3.6011 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 0.8008 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 0.7144 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -2.4783 0.7796 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7954 -2.8606 -0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0169 4.2827 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 0.3025 3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 0.5363 -2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 0.4467 -3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1597 -3.3142 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4036 -2.9072 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 -0.2974 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8965 -0.3444 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2662 0.9225 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7826 -0.7782 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4113 -1.7226 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3950 -1.4432 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4612 -1.0749 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1484 4.0995 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6181 -2.0913 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 -3.2565 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5245 -1.2608 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6960 -1.3689 -3.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 -1.2822 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 -1.1730 4.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 0.6453 -3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2866 0.5572 -4.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 -2.8659 2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5043 -4.0848 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 -3.7600 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 -4.7174 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0582 3.7697 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9090 5.8322 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 1.6702 3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7703 -3.4358 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 -2.8039 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 29 1 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 27 1 0 0 0 0
3 59 1 0 0 0 0
4 33 1 0 0 0 0
4 60 1 0 0 0 0
5 34 1 0 0 0 0
5 61 1 0 0 0 0
6 34 2 0 0 0 0
7 37 1 0 0 0 0
7 62 1 0 0 0 0
8 38 1 0 0 0 0
8 63 1 0 0 0 0
9 37 2 0 0 0 0
10 38 2 0 0 0 0
11 25 1 0 0 0 0
11 35 1 0 0 0 0
11 49 1 0 0 0 0
12 26 1 0 0 0 0
12 36 1 0 0 0 0
12 50 1 0 0 0 0
13 20 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 29 1 0 0 0 0
14 35 2 0 0 0 0
15 30 1 0 0 0 0
15 36 2 0 0 0 0
16 31 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 32 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 34 1 0 0 0 0
20 41 1 0 0 0 0
21 27 2 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 31 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 32 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 29 2 0 0 0 0
26 30 2 0 0 0 0
27 33 1 0 0 0 0
28 33 2 0 0 0 0
28 46 1 0 0 0 0
31 37 1 0 0 0 0
31 47 1 0 0 0 0
32 38 1 0 0 0 0
32 48 1 0 0 0 0
35 53 1 0 0 0 0
36 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-3-[2,6-bis[[5-(2-amino-2-carboxyethyl)-1H-imidazol-4-yl]sulfanyl]-3,4-dihydroxyphenyl]propanoic acid
4.2 InChl
InChI=1S/C21H25N7O8S2/c22-8(19(31)32)1-7-14(37-17-11(25-5-27-17)2-9(23)20(33)34)4-13(29)15(30)16(7)38-18-12(26-6-28-18)3-10(24)21(35)36/h4-6,8-10,29-30H,1-3,22-24H2,(H,25,27)(H,26,28)(H,31,32)(H,33,34)(H,35,36)
4.3 InChlKey
WSOLEWHXYMGFRP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C(=C(C(=C1SC2=C(NC=N2)CC(C(=O)O)N)CC(C(=O)O)N)SC3=C(NC=N3)CC(C(=O)O)N)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
