3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 1 0 0 0 0 0999 V2000
-0.6469 -3.8842 0.3437 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.2823 1.4448 -1.0393 I 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 0.8352 -1.4674 I 0 0 0 0 0 0 0 0 0 0 0 0
-5.3735 -0.3774 0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4484 0.8452 3.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7803 -2.8316 -0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3154 5.1670 1.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 -0.8559 1.5178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2281 2.4582 -2.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3763 -2.8049 -1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 5.6033 1.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4909 -2.0199 0.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -1.6211 -0.1291 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0247 3.1543 -0.5867 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6157 -2.1071 0.7732 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3540 -1.5952 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 -1.0760 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2182 -0.3773 1.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4862 -1.8598 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 0.2500 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7646 -1.3178 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 0.7921 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 0.0082 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 -0.3342 3.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7068 -2.2781 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 2.2037 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9682 -2.1404 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 4.5634 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 -2.8446 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9070 5.3146 0.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0927 -2.0503 0.7353 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2403 -2.2604 -2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 4.8274 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3742 -2.8313 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4821 -1.6209 1.9533 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9331 -2.5100 1.4636 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6649 0.5488 1.4747 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8229 -0.3205 3.7492 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3153 -1.1928 3.2964 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4784 4.7166 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 4.9424 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7928 -3.0884 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8124 -3.7811 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9001 6.3870 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 -1.7317 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0581 2.8541 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 -1.5299 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2221 -2.6461 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2891 -1.2480 -2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 -2.9024 -3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0692 -0.2435 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 4.9324 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 3.7848 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4084 -3.7516 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4626 -3.0766 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 0.8446 4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 5.5002 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 -0.3646 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9657 5.2729 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2905 -2.5418 0.8412 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 23 1 0 0 0 0
4 18 1 0 0 0 0
4 51 1 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 25 2 0 0 0 0
7 30 1 0 0 0 0
7 57 1 0 0 0 0
8 31 1 0 0 0 0
8 58 1 0 0 0 0
9 26 2 0 0 0 0
10 27 2 0 0 0 0
11 33 1 0 0 0 0
11 59 1 0 0 0 0
12 34 1 0 0 0 0
12 60 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 28 1 0 0 0 0
14 46 1 0 0 0 0
15 27 1 0 0 0 0
15 29 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 24 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 32 1 0 0 0 0
28 30 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
29 31 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
30 33 1 0 0 0 0
30 44 1 0 0 0 0
31 34 1 0 0 0 0
31 45 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
M ISO 5 35 2 36 2 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
5-[acetyl-(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
4.2 InChl
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)/i4D2,7D2,11D
4.3 InChlKey
NTHXOOBQLCIOLC-OPCJXEHASA-N
4.4 Canonical SMILES
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])O)O)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C
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
