3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
-0.1430 2.1744 -0.9290 I 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 -3.0489 -0.3408 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.1377 -3.1255 -0.4519 I 0 0 0 0 0 0 0 0 0 0 0 0
3.6793 3.2014 -0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 0.2915 -1.7891 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2637 3.3335 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4588 3.1271 1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1170 0.2527 -1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4617 4.7377 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 -4.4355 2.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 0.5970 0.5277 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 0.4721 0.4395 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0756 -4.1148 -0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 1.3611 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 2.8671 0.4399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0949 -0.6229 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 0.1209 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3206 -0.6530 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1203 0.0558 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1095 3.6924 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 -2.0106 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 1.1598 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0906 -2.7195 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2977 2.6787 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2671 0.3620 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3057 -2.0407 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6149 0.0694 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6299 3.4153 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 -4.8582 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 -6.3404 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 1.1154 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 1.0115 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0414 3.1736 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9271 4.7601 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3079 3.5093 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0944 0.8018 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8935 0.8706 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 2.9590 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 1.3257 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -0.1634 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 -0.2332 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6940 0.2752 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9775 3.4820 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3932 2.9263 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 2.7290 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 -4.6230 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9999 3.8745 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6110 2.6573 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3245 5.1807 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 -6.6178 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8596 -6.6042 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2189 -6.8936 1.5427 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 26 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 17 2 0 0 0 0
6 20 1 0 0 0 0
6 47 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 27 2 0 0 0 0
9 28 1 0 0 0 0
9 49 1 0 0 0 0
10 29 2 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 22 1 0 0 0 0
12 27 1 0 0 0 0
12 42 1 0 0 0 0
13 23 1 0 0 0 0
13 29 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 21 2 0 0 0 0
18 19 2 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 26 2 0 0 0 0
24 28 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 30 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-acetamido-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
4.2 InChl
InChI=1S/C17H22I3N3O7/c1-7(26)22-15-13(19)10(16(29)21-3-8(27)5-24)12(18)11(14(15)20)17(30)23(2)4-9(28)6-25/h8-9,24-25,27-28H,3-6H2,1-2H3,(H,21,29)(H,22,26)
4.3 InChlKey
USZSPRUWTHXRRB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N(C)CC(CO)O)I)C(=O)NCC(CO)O)I
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
