CAS号:51-48-9-L-甲状腺素 - Levothyroxine-科华智慧

1. 主信息

英文名:	Levothyroxine
中文名:	L-甲状腺素
CAS编号:	51-48-9
化学分子式：	C₁₅H₁₁I₄NO₄
化学分子量：	776.87 g/mol
SMILES：	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
来源：	合成化合物
结构类型：	-
其它名称或标识：	3,5,3',5'-Tetraiodothyronine Berlthyrox Dexnon Eferox Eltroxin

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	1g	BR，98%	120	2-8℃,避光	现货	-
科华智慧	5g	BR，98%	400	2-8℃,避光	现货	-
科华智慧	25g	BR，98%	1600	2-8℃,避光	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 0.1456 -0.7021 -3.2374 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 -2.5402 2.5616 I 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 -0.2322 -0.4190 I 0 0 0 0 0 0 0 0 0 0 0 0 1.8786 3.3285 1.1090 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -1.8017 -0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 2.1698 -0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3952 1.8399 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 2.3590 0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6938 0.6242 1.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 -0.8508 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 0.5785 0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5991 -1.1048 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -1.5827 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 -0.8548 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 -1.5708 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -1.0897 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 -1.8174 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 1.5710 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -0.7591 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 0.4555 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -0.9539 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 0.0980 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 1.5074 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 1.3287 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 -1.0719 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 -1.5837 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 0.9214 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.7676 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 -0.4826 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7088 0.0053 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 0.2563 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 0.6444 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0312 -1.9213 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 2.8182 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8199 2.0536 0.3702 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 11 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 18 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 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

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-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

4.3 InChlKey

XUIIKFGFIJCVMT-LBPRGKRZSA-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)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 0.5 0 0
M  V30 2 C 3.4641 -2.05391e-15 0 0
M  V30 3 C 3.4641 -1 0 0
M  V30 4 C 2.59808 -1.5 0 0
M  V30 5 C 1.73205 -1 0 0
M  V30 6 C 1.73205 -1.47105e-15 0 0
M  V30 7 I 0.866025 0.5 0 0
M  V30 8 O 0.866025 -1.5 0 0
M  V30 9 C 1.67067e-16 -1 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 C -1.73205 -1 0 0
M  V30 12 C -1.73205 -5.82867e-16 0 0
M  V30 13 C -0.866025 0.5 0 0
M  V30 14 C 0 -0 0 0
M  V30 15 I -0.866025 1.5 0 0
M  V30 16 O -2.59808 0.5 0 0
M  V30 17 I -2.59808 -1.5 0 0
M  V30 18 I 2.59808 -2.5 0 0
M  V30 19 C 4.33013 0.5 0 0
M  V30 20 C 5.19615 -3.08087e-15 0 0
M  V30 21 C 5.19615 -1 0 0
M  V30 22 O 4.33013 -1.5 0 0
M  V30 23 O 6.06218 -1.5 0 0
M  V30 24 N 6.06218 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 1 2 19
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 18
M  V30 8 2 5 6
M  V30 9 1 5 8
M  V30 10 1 6 7
M  V30 11 1 8 9
M  V30 12 1 9 14
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 17
M  V30 17 1 12 13
M  V30 18 1 12 16
M  V30 19 2 13 14
M  V30 20 1 13 15
M  V30 21 1 19 20
M  V30 22 1 20 21
M  V30 23 1 20 24
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END

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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