(2R,3R)-2,3-dihydroxybutanedioic acid; bis((2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide)

• ChemBase编号: 130721
• 分子式: C70H80N10O16
• 平均质量: 1317.4416
• 单一同位素质量: 1316.57537653
• SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc1ccccc1)NC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(c[nH]4)C[C@H]2N(C1)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc1ccccc1)NC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(c[nH]4)C[C@H]2N(C1)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O.CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O
• InChI: InChI=1S/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;1-,2-/m111/s1
• InChIKey: AYYQJUDESMECLY-QCMZQTNXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2,3-dihydroxybutanedioic acid; bis((2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^2,^6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide)
• IUPAC传统名: bis((2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^2,^6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide); L(+)-tartaric acid
• 别名: 双氢麦角胺 (+)-酒石酸盐; Dihydroergotamine (+)-tartrate salt

登记号

• CAS号: 5989-77-5
• EC号: 227-816-1
• PubChem SID: 162224999
• PubChem CID: 3037136

理论计算性质

• Acid pKa: 9.712761
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.07567159
• LogD (pH = 7.4): 1.835023
• Log P: 2.7116222
• 摩尔折射率: 159.3948 cm^3
• 极化性: 62.858227 Å^3
• 极化表面积: 118.21 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: KE8000000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 级别: analytical standard, for drug analysis

详细说明

Sigma Aldrich - D6628

Biochem/physiol Actions
血管羟色胺受体激动剂；α-肾上腺素和多巴胺 D2 受体部分激动剂；血管收缩剂。