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
3.4229 -1.3112 0.7600 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 -3.4188 0.5138 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.2758 2.5806 1.0056 I 0 0 0 0 0 0 0 0 0 0 0 0
-4.4833 2.4468 -1.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7856 1.8617 -1.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 -0.2128 1.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1567 1.8685 2.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8739 3.4764 -0.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9173 3.2887 -0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 -5.0593 -0.8777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3583 -3.8002 -3.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 -3.3310 0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4710 -0.0064 -0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 2.0395 -0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 -2.0195 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4263 -0.4800 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8391 0.3543 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 -0.9501 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 -1.7843 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 0.5894 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 0.2740 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 3.1359 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1907 1.7669 -0.5897 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6002 2.6699 -0.3827 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8907 -0.2299 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 1.4764 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6782 2.0688 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5975 3.8230 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -4.1395 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -3.9126 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -3.0652 -1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4380 -0.2658 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1511 -0.1309 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 3.7016 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 3.7857 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8365 2.1939 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8370 2.0321 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8866 -0.0290 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 1.6584 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2616 1.5784 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0437 1.7482 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 4.4641 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4562 4.4227 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 -4.4341 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9174 -3.5629 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 -5.0448 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0724 -2.7948 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5968 -2.1644 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5373 2.2549 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 1.1255 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8276 3.6381 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5289 4.0439 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 -3.2332 -3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
4 23 1 0 0 0 0
4 49 1 0 0 0 0
5 24 1 0 0 0 0
5 50 1 0 0 0 0
6 25 2 0 0 0 0
7 26 2 0 0 0 0
8 27 1 0 0 0 0
8 51 1 0 0 0 0
9 28 1 0 0 0 0
9 52 1 0 0 0 0
10 30 2 0 0 0 0
11 31 1 0 0 0 0
11 53 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 21 1 0 0 0 0
13 25 1 0 0 0 0
13 38 1 0 0 0 0
14 22 1 0 0 0 0
14 26 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 26 1 0 0 0 0
21 23 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 27 1 0 0 0 0
23 36 1 0 0 0 0
24 28 1 0 0 0 0
24 37 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 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 31 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide
4.2 InChl
InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
4.3 InChlKey
NJKDOADNQSYQEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO
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
