CAS号:60976-49-0-老鹳草素 - Geraniin-科华智慧

1. 主信息

英文名:	Geraniin
中文名:	老鹳草素
CAS编号:	60976-49-0
化学分子式：	C₄₁H₂₈O₂₇
化学分子量：	952.6 g/mol
SMILES：	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
来源：	红背山麻杆石胡荽鼠掌老鹳草雪白睡莲叶下珠
结构类型：	鞣质
其它名称或标识：	Geraniin

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%	640	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

[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate

4.2 InChl

InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1

4.3 InChlKey

JQQBXPCJFAKSPG-SVYIMCMUSA-N

4.4 Canonical SMILES

C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 76 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.556598 -0.237144 0 0
M  V30 2 C -1.15965 -0.188461 0 0
M  V30 3 C -1.15965 0.779428 0 0
M  V30 4 C -1.99786 1.26337 0 0
M  V30 5 C -2.83608 0.779428 0 0
M  V30 6 C -2.83608 -0.188461 0 0
M  V30 7 O -1.99786 -0.672406 0 0
M  V30 8 O -4.51252 -1.15635 0 0
M  V30 9 C -5.35073 -0.672406 0 0
M  V30 10 O -5.35073 0.295484 0 0
M  V30 11 C -6.18895 -1.15635 0 0
M  V30 12 C -6.18895 -2.12424 0 0
M  V30 13 C -7.02717 -2.60818 0 0
M  V30 14 C -7.86538 -2.12424 0 0
M  V30 15 C -7.86538 -1.15635 0 0
M  V30 16 C -7.02717 -0.672406 0 0
M  V30 17 O -8.7036 -0.672406 0 0
M  V30 18 O -8.7036 -2.60818 0 0
M  V30 19 O -7.02717 -3.57607 0 0
M  V30 20 O -3.14289 0.24802 0 0
M  V30 21 C -3.14289 -0.365597 0 0
M  V30 22 O -4.0778 -0.616105 0 0
M  V30 23 C -2.83608 -0.897005 0 0
M  V30 24 C -3.36749 -1.20381 0 0
M  V30 25 C -3.36749 -1.81743 0 0
M  V30 26 C -2.83608 -2.12424 0 0
M  V30 27 C -2.30467 -1.81743 0 0
M  V30 28 C -2.30467 -1.20381 0 0
M  V30 29 C -1.69106 -1.20381 0 0
M  V30 30 C -1.15965 -0.897005 0 0
M  V30 31 C -1.73216 -1.05041 0 0
M  V30 32 C -1.88557 -1.62292 0 0
M  V30 33 O -2.82047 -1.87343 0 0
M  V30 34 C -1.46646 -2.04203 0 0
M  V30 35 C -1.33678 -1.55809 0 0
M  V30 36 O -0.401874 -1.80859 0 0
M  V30 37 O -0.652383 -0.873685 0 0
M  V30 38 O -1.9504 -2.1717 0 0
M  V30 39 O -0.782055 -2.72643 0 0
M  V30 40 C -0.852839 -0.365597 0 0
M  V30 41 O 0.0820703 -0.616105 0 0
M  V30 42 O -0.852839 0.24802 0 0
M  V30 43 O -2.83608 -3.09213 0 0
M  V30 44 O -4.20571 -2.30138 0 0
M  V30 45 O -1.7385 1.80997 0 0
M  V30 46 C -1.25483 2.17343 0 0
M  V30 47 O -1.63421 3.06387 0 0
M  V30 48 C -0.657652 2.27048 0 0
M  V30 49 C -0.77867 2.86326 0 0
M  V30 50 C -0.325812 3.26446 0 0
M  V30 51 C 0.248063 3.07287 0 0
M  V30 52 C 0.369081 2.48009 0 0
M  V30 53 C -0.0837764 2.07889 0 0
M  V30 54 C 0.33533 1.64255 0 0
M  V30 55 C 0.754436 2.07889 0 0
M  V30 56 C 1.34187 1.9341 0 0
M  V30 57 C 1.51019 1.35298 0 0
M  V30 58 C 1.09109 0.916641 0 0
M  V30 59 C 0.503655 1.06143 0 0
M  V30 60 C 0.382637 0.468645 0 0
M  V30 61 O 1.25708 0.0537179 0 0
M  V30 62 O 0 -0 0 0
M  V30 63 O 2.44996 1.12135 0 0
M  V30 64 O 2.01235 2.63215 0 0
M  V30 65 O 0.485152 3.00857 0 0
M  V30 66 O 2.20524 1.86709 0 0
M  V30 67 O 0.972539 3.7147 0 0
M  V30 68 O -0.519415 4.21279 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 62
M  V30 2 1 1 2
M  V30 3 1 2 7
M  V30 4 1 2 3
M  V30 5 1 3 42
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 4 45
M  V30 9 1 5 6
M  V30 10 1 5 20
M  V30 11 1 6 7
M  V30 12 1 6 8
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 16
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 2 13 14
M  V30 20 1 13 19
M  V30 21 1 14 15
M  V30 22 1 14 18
M  V30 23 2 15 16
M  V30 24 1 15 17
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 21 23
M  V30 28 1 23 28
M  V30 29 2 23 24
M  V30 30 1 24 25
M  V30 31 2 25 26
M  V30 32 1 25 44
M  V30 33 1 26 27
M  V30 34 1 26 43
M  V30 35 1 27 38
M  V30 36 2 27 28
M  V30 37 1 28 29
M  V30 38 1 29 35
M  V30 39 1 29 30
M  V30 40 2 30 31
M  V30 41 1 30 40
M  V30 42 1 31 32
M  V30 43 2 32 33
M  V30 44 1 32 34
M  V30 45 1 34 35
M  V30 46 1 34 38
M  V30 47 1 34 39
M  V30 48 1 35 36
M  V30 49 1 35 37
M  V30 50 2 40 41
M  V30 51 1 40 42
M  V30 52 1 45 46
M  V30 53 2 46 47
M  V30 54 1 46 48
M  V30 55 1 48 53
M  V30 56 2 48 49
M  V30 57 1 49 50
M  V30 58 2 50 51
M  V30 59 1 50 68
M  V30 60 1 51 52
M  V30 61 1 51 67
M  V30 62 2 52 53
M  V30 63 1 52 66
M  V30 64 1 53 54
M  V30 65 1 54 59
M  V30 66 2 54 55
M  V30 67 1 55 56
M  V30 68 1 55 65
M  V30 69 2 56 57
M  V30 70 1 56 64
M  V30 71 1 57 58
M  V30 72 1 57 63
M  V30 73 2 58 59
M  V30 74 1 59 60
M  V30 75 2 60 61
M  V30 76 1 60 62
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