(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-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; methanesulfonic acid

• ChemBase编号: 134058
• 分子式: C36H45N5O8S
• 平均质量: 707.8362
• 单一同位素质量: 707.29888443
• SMILES: CC(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.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C
• InChI: InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1
• InChIKey: SPXACGZWWVIDGR-SPZWACKZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-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; methanesulfonic acid
• IUPAC传统名: (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-isopropyl-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; methanesulfonic acid
• 别名: 双氢麦角汀 甲磺酸盐; Dihydroergocristine methanesulfonate salt

登记号

• CAS号: 24730-10-7
• EC号: 246-434-6
• MDL号: MFCD00153792
• PubChem SID: 162228335; 24277912
• PubChem CID: 444034

理论计算性质

• Acid pKa: 9.712721
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1918672
• LogD (pH = 7.4): 2.9512193
• Log P: 3.8278203
• 摩尔折射率: 168.28 cm^3
• 极化性: 66.53844 Å^3
• 极化表面积: 118.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble10 mg/mL; methanol: soluble22 mg/mL

安全信息

• RTECS编号: KE7600000
• 联合国危险货物编号: 1544
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1544 6.1/PG 2

药理学性质

• 相关基因信息: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146), ADRA2A(150), ADRA2B(151), ADRA2C(152), ADRB1(153), ADRB2(154), ADRB3(155), DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816), HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)

详细说明

Sigma Aldrich - D155

Biochem/physiol Actions
麦角生物碱。血管收缩剂；多巴胺能和肾上腺素受体部分激动剂；5-羟色胺受体拮抗剂。