3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
-1.8745 -2.2624 1.4173 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 3.6079 -0.1998 I 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 0.0684 -0.1283 I 0 0 0 0 0 0 0 0 0 0 0 0
1.3320 -4.7385 -2.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1143 -3.7626 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5200 -0.7430 1.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1652 0.2137 -2.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 -2.3571 1.9457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1597 1.1393 1.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3780 4.9697 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2182 2.8737 1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3509 -2.9510 -0.2598 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5419 0.5802 -0.3433 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 2.6396 -0.4712 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 -4.2797 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9821 0.7311 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 -0.7703 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 0.6303 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6894 -0.6108 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 1.5522 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5099 1.7117 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 0.3113 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3086 -2.0726 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7467 0.8012 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1812 -5.2153 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 -4.2392 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6403 -0.5822 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4935 1.1908 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7315 3.2223 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3128 4.3920 -0.6049 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8276 3.9493 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7673 -4.6458 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 1.5053 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0042 -2.6312 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 0.2640 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5824 -6.2323 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1111 -5.2458 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7888 -5.2437 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -3.5871 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1819 -1.4467 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7106 -0.5713 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5796 1.3271 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0233 2.1365 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 3.2699 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5301 5.1505 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8526 -5.3553 -3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0587 -3.7542 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9516 -1.5838 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5030 0.5407 -3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6055 3.1853 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2853 4.7924 -2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 3.5398 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 5.7776 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
4 25 1 0 0 0 0
4 46 1 0 0 0 0
5 26 1 0 0 0 0
5 47 1 0 0 0 0
6 27 1 0 0 0 0
6 48 1 0 0 0 0
7 28 1 0 0 0 0
7 49 1 0 0 0 0
8 23 2 0 0 0 0
9 24 2 0 0 0 0
10 30 1 0 0 0 0
10 53 1 0 0 0 0
11 29 2 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 35 1 0 0 0 0
14 20 1 0 0 0 0
14 29 1 0 0 0 0
14 44 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 32 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 45 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide
4.2 InChl
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
4.3 InChlKey
XQZXYNRDCRIARQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)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
