CAS号:1217459-13-6-3, 3'-Diiodo-L-thyronine-(phenoxy-13C6) (T2) - (2S)-2-Amino-3-[4-(4-hydroxy-3-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3-iodophenyl]propanoic acid-科华智慧

1. 主信息

英文名:	(2S)-2-Amino-3-[4-(4-hydroxy-3-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3-iodophenyl]propanoic acid
中文名:	3, 3'-Diiodo-L-thyronine-(phenoxy-13C6) (T2)
CAS编号:	1217459-13-6
化学分子式：	C₁₅H₁₃I₂NO₄
化学分子量：	531.03 g/mol
SMILES：	C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	1ml	100ug/ml	6240	-20°C	现货	-

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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 -0.2216 -2.2596 -2.8663 I 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 3.2851 -1.0510 I 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 -1.9031 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 1.6527 -1.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 1.2063 -1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 1.9957 0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 1.3479 1.6303 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 -0.5293 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 0.9602 0.8473 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2575 -0.8978 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 -1.3084 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 -0.8283 1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 -1.5797 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -1.6492 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 -1.1694 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3114 1.2655 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 -0.9209 -0.0457 C 1 0 0 0 0 0 0 0 0 0 0 0 2.3878 0.3732 -0.5115 C 1 0 0 0 0 0 0 0 0 0 0 0 3.8204 -1.2255 0.5970 C 1 0 0 0 0 0 0 0 0 0 0 0 3.3549 1.3626 -0.3345 C 1 0 0 0 0 0 0 0 0 0 0 0 4.7876 -0.2362 0.7738 C 1 0 0 0 0 0 0 0 0 0 0 0 4.5549 1.0580 0.3081 C 1 0 0 0 0 0 0 0 0 0 0 0 -4.3736 -1.1592 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 -0.7994 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 1.5931 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 -1.3621 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 -0.5102 2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 -1.1197 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3092 2.3520 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 1.1754 2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 0.6119 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 -2.2319 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -0.4897 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 1.8601 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2783 1.5889 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 16 2 0 0 0 0 6 22 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 28 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 M ISO 6 17 13 18 13 19 13 20 13 21 13 22 13

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-amino-3-[4-(4-hydroxy-3-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3-iodophenyl]propanoic acid

4.2 InChl

InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1/i2+1,3+1,7+1,9+1,10+1,13+1

4.3 InChlKey

CPCJBZABTUOGNM-USQDWSSZSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I

4.5 lsomeric SMILES

C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O[13C]2=[13CH][13C](=[13C]([13CH]=[13CH]2)O)I

4.6 SDF文件

补充中

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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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型