3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 0 0 0 0 0 0999 V2000
1.8143 0.2225 -2.9826 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 2.6188 1.9666 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.6206 0.8066 -0.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1260 -0.7141 1.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -3.6536 -2.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -0.5771 2.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -1.1491 1.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4151 3.7139 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 2.0354 1.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4373 -0.7833 0.3593 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.1684 -0.9304 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7966 -2.0361 1.2942 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 1.6721 -1.1316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -2.7412 -0.8306 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1047 -1.7210 1.9295 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2659 2.6435 1.5519 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3102 0.1795 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 0.4495 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0301 -2.1200 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6436 -0.2348 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8847 -1.0602 1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 1.3992 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4653 1.5336 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 -0.9420 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7448 -0.3056 -1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1241 -1.6300 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7310 -1.9018 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6421 1.2313 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4057 -1.7206 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 -1.4372 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0349 -2.4686 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 -2.6436 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 1.4002 -1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2244 2.4090 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1042 3.0176 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0320 -2.9264 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0248 -1.5989 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 3.8191 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 2.1422 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 3.1509 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6566 -1.2327 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2754 3.0885 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5443 2.8616 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 -1.5739 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 -2.2929 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4841 -0.2550 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 1.1007 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6200 -0.4681 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7338 0.9107 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8126 -2.8529 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9514 -2.0121 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0815 -2.4389 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8433 0.7836 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4434 -0.2627 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5033 -0.8788 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7144 -1.7729 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0322 -1.4757 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2015 -0.1123 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 1.5854 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9890 2.3600 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5741 -0.5721 -2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 -0.6939 -2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 1.6684 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 1.6262 -2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0190 -0.5057 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1391 -3.0186 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 4.0695 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 4.7735 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3925 2.0409 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 3.8337 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6947 1.1068 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5863 -3.2762 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2889 -2.5742 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3527 -0.4042 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0525 -2.2082 2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0132 -1.3365 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 -3.8809 -3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6861 -0.6409 2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3146 1.7462 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 34 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 30 1 0 0 0 0
4 74 1 0 0 0 0
5 36 1 0 0 0 0
5 77 1 0 0 0 0
6 41 2 0 0 0 0
7 44 1 0 0 0 0
7 78 1 0 0 0 0
8 43 2 0 0 0 0
9 16 1 0 0 0 0
9 79 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 24 1 0 0 0 0
11 37 1 0 0 0 0
11 65 1 0 0 0 0
12 26 1 0 0 0 0
12 37 2 0 0 0 0
13 28 1 0 0 0 0
13 43 1 0 0 0 0
13 71 1 0 0 0 0
14 31 1 0 0 0 0
14 45 1 0 0 0 0
14 72 1 0 0 0 0
15 37 1 0 0 0 0
15 75 1 0 0 0 0
15 76 1 0 0 0 0
16 42 2 3 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 33 2 0 0 0 0
23 34 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 28 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
27 30 1 0 0 0 0
27 32 2 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 41 1 0 0 0 0
31 36 2 0 0 0 0
32 36 1 0 0 0 0
32 66 1 0 0 0 0
33 39 1 0 0 0 0
34 40 2 0 0 0 0
35 38 1 0 0 0 0
35 39 2 0 0 0 0
35 40 1 0 0 0 0
38 42 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
41 44 1 0 0 0 0
42 43 1 0 0 0 0
44 45 2 0 0 0 0
45 73 1 0 0 0 0
M CHG 1 10 1
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[3-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-5-yl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
4.2 InChl
InChI=1S/C29H33Br2N7O7/c1-38(2,3)7-4-8-45-27-16(30)9-14(10-17(27)31)11-19(37-44)28(43)33-6-5-18-23(36-29(32)35-18)15-12-20(39)24-22(25(15)41)26(42)21(40)13-34-24/h9-10,12-13H,4-8,11H2,1-3H3,(H8-,32,33,34,35,36,37,39,40,41,42,43,44)/p+1
4.3 InChlKey
VRQBECPDCZNQAN-UHFFFAOYSA-O
4.4 Canonical SMILES
C[N+](C)(C)CCCOC1=C(C=C(C=C1Br)CC(=NO)C(=O)NCCC2=C(N=C(N2)N)C3=CC(=C4C(=C3O)C(=O)C(=CN4)O)O)Br
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
