3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
0.1442 -3.1208 -0.9198 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 2.4528 -0.2798 I 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 1.6758 0.0996 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.5473 -0.8296 -1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9976 -0.0899 1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8415 3.4548 1.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0459 3.9829 -0.7986 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 -2.0164 1.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7303 -1.1950 0.4003 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 -1.3428 -0.4355 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -0.1940 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6660 -0.5008 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3892 -1.0314 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 1.1740 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 1.7047 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8279 0.8674 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 -0.7512 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0470 -1.7902 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1359 -0.7430 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 3.1404 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 -2.0211 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5753 -2.8268 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 -2.4985 1.2040 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1738 -2.3420 -0.5669 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2739 -1.0976 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 -1.3578 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1224 -1.2150 0.4782 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0721 0.0093 -0.2764 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3772 -2.1513 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2952 -3.4712 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 -3.4540 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7118 0.5673 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9556 4.4175 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
4 17 2 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
21 22 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
M ISO 4 23 2 24 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
3-acetamido-2,4,6-triiodo-5-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)/i2D2,3D2
4.3 InChlKey
OLAOYPRJVHUHCF-RRVWJQJTSA-N
4.4 Canonical SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])O)NC(=O)C1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I
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
