3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-1.8851 -7.0593 -2.0272 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.6027 -7.3549 1.2550 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.9166 2.0874 2.4911 Br 0 0 0 0 0 0 0 0 0 0 0 0
8.6191 2.2894 -0.8060 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 3.9332 2.9073 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3940 -2.6069 2.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 1.7406 -2.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7698 4.0765 4.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8223 5.2598 2.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1022 2.8932 2.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 -1.8895 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 1.6436 -0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 -0.9931 1.5055 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0554 -2.2340 0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1303 1.5575 -2.9454 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1112 -4.6998 -0.5398 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 2.8056 -1.9609 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 -1.4313 2.3943 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 2.3076 0.2895 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 1.8951 0.5222 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 2.7849 -4.3665 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 0.0164 -1.1616 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0003 -0.2645 -1.6181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5836 -0.7996 0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1673 -1.7384 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 1.4885 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 -1.2866 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0558 0.5714 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 -2.7916 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9351 1.3294 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 -2.0532 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2871 -4.0738 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 -1.5830 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2337 1.7591 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 2.1608 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -4.8542 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1753 2.4255 -3.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 1.8873 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8282 -5.8675 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 -5.9889 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7987 2.0150 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 3.2067 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1457 2.0267 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7891 2.1034 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5453 3.3055 2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 -0.4145 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -0.1617 -2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 -0.2061 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 -2.0527 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6975 -2.3683 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 1.9775 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 2.0170 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 0.5481 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 1.6733 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 -0.4392 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6628 -2.4864 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5729 1.1362 -3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 -4.3800 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4590 -4.6273 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7468 -1.8467 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6131 -0.8958 3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0992 1.8159 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9548 2.0414 -2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2791 2.8302 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1522 4.2088 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3025 3.4255 -4.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0448 2.4234 -5.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7653 2.3236 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3756 3.9840 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9598 3.2271 4.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 40 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 2 0 0 0 0
5 45 1 0 0 0 0
6 29 2 0 0 0 0
7 34 2 0 0 0 0
8 70 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 29 1 0 0 0 0
12 26 1 0 0 0 0
12 34 1 0 0 0 0
12 54 1 0 0 0 0
13 27 1 0 0 0 0
13 33 1 0 0 0 0
13 55 1 0 0 0 0
14 31 1 0 0 0 0
14 33 2 0 0 0 0
15 30 1 0 0 0 0
15 37 1 0 0 0 0
15 57 1 0 0 0 0
16 32 1 0 0 0 0
16 39 1 0 0 0 0
16 58 1 0 0 0 0
17 35 1 0 0 0 0
17 37 2 0 0 0 0
18 33 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
19 35 2 0 0 0 0
19 42 1 0 0 0 0
20 38 1 0 0 0 0
20 43 1 0 0 0 0
20 62 1 0 0 0 0
21 37 1 0 0 0 0
21 66 1 0 0 0 0
21 67 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 31 2 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 32 1 0 0 0 0
30 35 1 0 0 0 0
31 56 1 0 0 0 0
32 36 2 0 0 0 0
34 38 1 0 0 0 0
36 40 1 0 0 0 0
36 59 1 0 0 0 0
38 41 2 0 0 0 0
39 40 2 0 0 0 0
41 44 1 0 0 0 0
41 63 1 0 0 0 0
42 45 1 0 0 0 0
42 64 1 0 0 0 0
42 65 1 0 0 0 0
43 44 2 0 0 0 0
45 68 1 0 0 0 0
45 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(5Z)-2-amino-5-[[(3R,4S,5R)-5-(2-amino-1H-imidazol-5-yl)-1-(4,5-dibromo-1H-pyrrole-2-carbonyl)-4-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-3-yl]methylidene]-1H-imidazol-4-ylidene]amino]ethanesulfonic acid
4.2 InChl
InChI=1S/C24H25Br4N11O5S/c25-11-4-14(34-18(11)27)21(40)32-6-10-9(3-13-20(38-24(30)36-13)31-1-2-45(42,43)44)8-39(17(10)16-7-33-23(29)37-16)22(41)15-5-12(26)19(28)35-15/h3-5,7,9-10,17,34-35H,1-2,6,8H2,(H,32,40)(H3,29,33,37)(H,42,43,44)(H3,30,31,36,38)/b13-3-/t9-,10-,17-/m1/s1
4.3 InChlKey
SLJPEEQPNNTQDZ-VYMDZCHPSA-N
4.4 Canonical SMILES
C1[C@H]([C@H]([C@@H](N1C(=O)C2=CC(=C(N2)Br)Br)C3=CN=C(N3)N)CNC(=O)C4=CC(=C(N4)Br)Br)/C=C\5/C(=NCCS(=O)(=O)O)N=C(N5)N
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
