3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
0.0789 -0.8203 -3.2211 I 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 -2.4886 2.6310 I 0 0 0 0 0 0 0 0 0 0 0 0
6.5390 -0.3041 -0.4051 I 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 3.3413 1.0042 I 0 0 0 0 0 0 0 0 0 0 0 0
1.3562 -1.8474 -0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 2.0935 -0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 2.0303 -1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8782 2.3298 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8939 0.8161 0.9008 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1689 -0.8188 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 -1.0930 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4553 0.6273 0.7284 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9243 -1.5489 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1064 -0.8901 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 -1.5991 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 -1.1432 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -1.8019 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0068 1.6362 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 -0.8052 -0.2048 C 1 0 0 0 0 0 0 0 0 0 0 0
1.7517 0.4425 0.1881 C 1 0 0 0 0 0 0 0 0 0 0 0
3.6072 -1.0009 -0.3693 C 1 0 0 0 0 0 0 0 0 0 0 0
4.4941 0.0511 -0.1410 C 1 0 0 0 0 0 0 0 0 0 0 0
2.6387 1.4945 0.4165 C 1 0 0 0 0 0 0 0 0 0 0 0
4.0099 1.2988 0.2519 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.6949 -1.0481 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5687 -1.5223 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9585 0.8566 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 -1.7014 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 -0.5380 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0754 1.7464 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2448 0.1577 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 0.6439 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -1.9806 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 2.7526 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7828 2.0115 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 18 2 0 0 0 0
8 24 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
M ISO 6 19 13 20 13 21 13 22 13 23 13 24 13
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3,5-diiodophenyl]propanoic acid
4.2 InChl
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/i4+1,5+1,7+1,8+1,9+1,13+1
4.3 InChlKey
XUIIKFGFIJCVMT-DOEZJOBUSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
4.5 lsomeric SMILES
C1=C(C=C(C(=C1I)O[13C]2=[13CH][13C](=[13C]([13C](=[13CH]2)I)O)I)I)C[C@@H](C(=O)O)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
