CAS号:4168-17-6-酒石酸长春质碱 - (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate-科华智慧

1. 主信息

英文名:	(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
中文名:	酒石酸长春质碱
CAS编号:	4168-17-6
化学分子式：	C₄₆H₅₄N₄O₁₀
化学分子量：	822.9 g/mol
SMILES：	CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	320	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

补充中

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

4.2 InChl

InChI=1S/2C21H24N2O2.C4H6O6/c2*1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;5-1(3(7)8)2(6)4(9)10/h2*4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*13-,19+,21-;1-,2-/m001/s1

4.3 InChlKey

OXIDCVCPXUNSCI-DWGLLIDUSA-N

4.4 Canonical SMILES

CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O

4.5 lsomeric SMILES

CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 67 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.3962 -0.478407 0 0
M  V30 2 C 11.8132 -1.2133 0 0
M  V30 3 C 11.3758 -2.84566 0 0
M  V30 4 C 12.1778 -3.30868 0 0
M  V30 5 C 12.6003 -4.04046 0 0
M  V30 6 C 11.5656 -4.63767 0 0
M  V30 7 C 10.531 -4.04035 0 0
M  V30 8 C 10.5309 -2.84569 0 0
M  V30 9 N 11.5657 -2.24828 0 0
M  V30 10 C 12.6002 -2.8456 0 0
M  V30 11 C 10.8234 -1.81971 0 0
M  V30 12 C 9.99543 -2.04155 0 0
M  V30 13 C 9.56686 -2.78385 0 0
M  V30 14 C 9.7887 -3.61178 0 0
M  V30 15 N 9.06985 -4.07861 0 0
M  V30 16 C 8.40373 -3.5392 0 0
M  V30 17 C 7.55715 -3.67328 0 0
M  V30 18 C 7.01774 -3.00716 0 0
M  V30 19 C 7.32491 -2.20696 0 0
M  V30 20 C 8.17149 -2.07288 0 0
M  V30 21 C 8.7109 -2.73899 0 0
M  V30 22 C 10.5311 -4.89748 0 0
M  V30 23 O 9.69161 -5.07048 0 0
M  V30 24 O 11.1007 -5.538 0 0
M  V30 25 C 11.9402 -5.36499 0 0
M  V30 26 C 4.85684 -0.478407 0 0
M  V30 27 C 5.27386 -1.2133 0 0
M  V30 28 C 4.8365 -2.84566 0 0
M  V30 29 C 5.63847 -3.30868 0 0
M  V30 30 C 6.06093 -4.04046 0 0
M  V30 31 C 5.02626 -4.63767 0 0
M  V30 32 C 3.99167 -4.04035 0 0
M  V30 33 C 3.99153 -2.84569 0 0
M  V30 34 N 5.02632 -2.24828 0 0
M  V30 35 C 6.06091 -2.8456 0 0
M  V30 36 C 4.28402 -1.81971 0 0
M  V30 37 C 3.45609 -2.04155 0 0
M  V30 38 C 3.02753 -2.78385 0 0
M  V30 39 C 3.24937 -3.61178 0 0
M  V30 40 N 2.53052 -4.07861 0 0
M  V30 41 C 1.8644 -3.5392 0 0
M  V30 42 C 1.01782 -3.67328 0 0
M  V30 43 C 0.478407 -3.00716 0 0
M  V30 44 C 0.785576 -2.20696 0 0
M  V30 45 C 1.63216 -2.07288 0 0
M  V30 46 C 2.17157 -2.73899 0 0
M  V30 47 C 3.99176 -4.89748 0 0
M  V30 48 O 3.15227 -5.07048 0 0
M  V30 49 O 4.56134 -5.538 0 0
M  V30 50 C 4.29142 -6.35152 0 0
M  V30 51 C 2.96428 -8.26515 0 0
M  V30 52 C 2.13566 -8.74356 0 0
M  V30 53 C 1.30703 -8.26515 0 0
M  V30 54 O 1.30703 -7.30834 0 0
M  V30 55 O 0.478407 -8.74356 0 0
M  V30 56 O 2.13566 -9.70037 0 0
M  V30 57 C 3.79291 -8.74356 0 0
M  V30 58 O 3.79291 -9.70037 0 0
M  V30 59 O 4.62153 -8.26515 0 0
M  V30 60 O 2.96428 -7.30834 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 14
M  V30 10 1 7 8
M  V30 11 1 7 22
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 9 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 21
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 16 21
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 2 22 23
M  V30 28 1 22 24
M  V30 29 1 24 25
M  V30 30 1 26 27
M  V30 31 1 27 28
M  V30 32 1 28 33
M  V30 33 2 28 29
M  V30 34 1 29 30
M  V30 35 1 30 35
M  V30 36 1 30 31
M  V30 37 1 31 32
M  V30 38 1 32 39
M  V30 39 1 32 33
M  V30 40 1 32 47
M  V30 41 1 33 34
M  V30 42 1 34 35
M  V30 43 1 34 36
M  V30 44 1 36 37
M  V30 45 1 37 38
M  V30 46 1 38 46
M  V30 47 2 38 39
M  V30 48 1 39 40
M  V30 49 1 40 41
M  V30 50 1 41 46
M  V30 51 2 41 42
M  V30 52 1 42 43
M  V30 53 2 43 44
M  V30 54 1 44 45
M  V30 55 2 45 46
M  V30 56 2 47 48
M  V30 57 1 47 49
M  V30 58 1 49 50
M  V30 59 1 51 52
M  V30 60 1 51 57
M  V30 61 1 51 60
M  V30 62 1 52 53
M  V30 63 1 52 56
M  V30 64 2 53 54
M  V30 65 1 53 55
M  V30 66 2 57 58
M  V30 67 1 57 59
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