3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-2.9336 -1.6489 -1.0025 I 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 -1.5564 0.5964 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 3.6753 0.0917 I 0 0 0 0 0 0 0 0 0 0 0 0
5.7540 0.9654 -1.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8746 0.4888 0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9188 -4.8191 -2.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 1.8744 1.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7251 1.9135 -1.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2365 -4.6689 0.8902 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9367 1.6139 0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0973 1.1725 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9725 -3.7030 3.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 -2.6335 -0.2623 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 1.9990 -0.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3501 1.7578 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -1.2339 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 0.8725 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2298 0.8359 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 -0.5561 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 -0.5195 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4012 -3.3087 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 1.5502 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 2.7212 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6214 2.4178 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 1.6220 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 1.5574 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5870 1.7993 -0.0036 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7625 1.4520 -0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2553 -3.4345 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6404 -4.1718 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8892 2.5559 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1095 2.1487 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6654 -2.7392 2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 -3.9402 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 -2.5622 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5343 3.3330 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2672 3.3913 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8052 2.9173 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5478 3.1853 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4057 1.1265 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 0.8884 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 1.7475 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 1.4173 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 -3.5924 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 -4.9474 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8134 3.1998 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1561 3.1608 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4111 2.6369 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0760 2.8887 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 -2.1207 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5522 -2.1242 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9209 0.4810 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0127 0.0454 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 -5.3618 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7513 2.1234 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9422 1.6440 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 -3.2211 3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 22 1 0 0 0 0
4 27 1 0 0 0 0
4 52 1 0 0 0 0
5 28 1 0 0 0 0
5 53 1 0 0 0 0
6 30 1 0 0 0 0
6 54 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 29 2 0 0 0 0
10 31 1 0 0 0 0
10 55 1 0 0 0 0
11 32 1 0 0 0 0
11 56 1 0 0 0 0
12 33 1 0 0 0 0
12 57 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 29 1 0 0 0 0
14 23 1 0 0 0 0
14 25 1 0 0 0 0
14 42 1 0 0 0 0
15 24 1 0 0 0 0
15 26 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
18 26 1 0 0 0 0
21 30 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
23 27 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 28 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
27 31 1 0 0 0 0
27 40 1 0 0 0 0
28 32 1 0 0 0 0
28 41 1 0 0 0 0
29 33 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 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)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
4.2 InChl
InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)
4.3 InChlKey
AMDBBAQNWSUWGN-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CO)N(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
