3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.4573 0.5673 3.2609 I 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 2.3067 -2.5807 I 0 0 0 0 0 0 0 0 0 0 0 0
-4.2268 -3.1051 -0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 1.6096 0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 -2.6101 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7279 -0.8105 -0.7076 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2706 -0.7411 -0.5620 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8969 0.6887 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4150 0.9340 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8343 -1.8180 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 1.3908 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 0.7038 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 1.3872 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4216 0.9306 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 1.6173 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5175 0.5552 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9992 -0.6784 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8965 0.7251 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 -1.7422 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -0.3386 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 -1.5722 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8226 -0.9605 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 1.4158 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3922 0.9279 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2800 -1.6500 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 -1.8354 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 1.5647 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 0.3509 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9943 -1.7370 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0328 -0.1513 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9275 -3.7487 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9404 -0.8839 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3053 1.6840 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 -2.6987 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8304 -0.2002 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5504 -3.3851 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 21 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol
4.2 InChl
InChI=1S/C15H15I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-7,10,19-20H,5,8,18H2/t10-/m0/s1
4.3 InChlKey
NKOSKXJRVWVXRI-JTQLQIEISA-N
4.4 Canonical SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(CO)N)I
4.5 lsomeric SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](CO)N)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
