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
-0.4393 -3.2598 0.3286 I 0 0 0 0 0 0 0 0 0 0 0 0
3.0736 1.7286 0.5733 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 2.1551 -1.3598 I 0 0 0 0 0 0 0 0 0 0 0 0
-5.6233 -0.4795 -1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2516 -1.3311 2.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 -4.6155 -1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6866 -1.2595 -0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 -1.4733 -1.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2992 -1.5372 2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 6.2608 0.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 3.7372 1.6079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4512 -1.1076 0.3069 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 -1.9415 -0.1300 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 2.9579 -0.5342 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7524 -1.7224 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 -2.7861 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2475 -0.3949 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 -0.5635 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 -1.1651 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1427 1.5786 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 -1.0258 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 -1.3837 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2025 0.8084 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 0.9769 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7775 -0.6929 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1733 -2.3463 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3346 -3.8240 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 -1.9367 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 3.9248 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 5.3208 -0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7983 5.3973 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6719 -2.5198 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8736 -3.3056 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2120 -0.6820 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 -1.7228 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 0.2664 0.2183 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7972 -1.0595 -0.1398 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4382 -3.0889 1.8309 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1506 -2.8324 1.4180 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1684 -4.4868 -0.6383 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5393 -3.3541 -1.8600 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2179 -2.5644 0.6992 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2090 -1.1883 1.2001 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2087 3.3256 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 5.5718 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2917 0.1757 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5187 -1.7644 3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3395 -5.2663 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4863 -0.7335 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 5.1400 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 6.4179 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 4.7245 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 7.1488 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 23 1 0 0 0 0
3 24 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 21 2 0 0 0 0
9 22 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 21 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 22 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 21 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 23 2 0 0 0 0
20 23 1 0 0 0 0
20 24 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
M ISO 8 36 2 37 2 38 2 39 2 40 2 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodo-1-N,3-N-bis(1,1,3,3-tetradeuterio-1,3-dihydroxypropan-2-yl)benzene-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)/t6-/m0/s1/i2D2,3D2,4D2,5D2
4.3 InChlKey
XQZXYNRDCRIARQ-ZESHZVJFSA-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
[2H]C([2H])(C(C([2H])([2H])O)NC(=O)C1=C(C(=C(C(=C1I)NC(=O)[C@H](C)O)I)C(=O)NC(C([2H])([2H])O)C([2H])([2H])O)I)O
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
