3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
0.3012 0.2771 3.2521 I 0 0 0 0 0 0 0 0 0 0 0 0
1.0771 3.2357 -2.0286 I 0 0 0 0 0 0 0 0 0 0 0 0
6.7996 -0.0612 0.4977 I 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -2.8971 -1.8113 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 -1.7193 -0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 1.8298 0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3460 -1.3216 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9851 -2.2771 -1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4959 0.3447 -1.6412 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8133 1.4333 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 0.1601 -0.9990 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3321 1.5388 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 2.1725 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 1.0028 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3289 -1.0250 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4035 1.7339 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 1.1003 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 2.2699 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5527 0.8053 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1426 -2.8876 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9940 -0.2732 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 0.8497 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -3.5370 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7446 -0.1845 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8105 -1.3074 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 -1.2631 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3658 1.4991 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1085 2.3255 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4640 -0.0743 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 2.5848 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 0.5126 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7179 -0.4751 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4491 1.1290 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9081 -3.5892 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 -2.6022 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -0.3534 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 1.6987 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -3.8183 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9985 -2.8377 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7315 -4.4309 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9042 -2.0773 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
3 24 1 0 0 0 0
4 25 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 15 2 0 0 0 0
8 26 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 25 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
4.2 InChl
InChI=1S/C17H15I4NO4/c1-2-25-17(24)14(22)5-8-3-12(20)16(13(21)4-8)26-9-6-10(18)15(23)11(19)7-9/h3-4,6-7,14,23H,2,5,22H2,1H3/t14-/m0/s1
4.3 InChlKey
LSSGNEFHGVQOPA-AWEZNQCLSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)N
4.5 lsomeric SMILES
CCOC(=O)[C@H](CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)N
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
