CAS号:91653-50-8-盾叶新苷 - Zingiberen newsaponin-科华智慧

1. 主信息

英文名:	Zingiberen newsaponin
中文名:	盾叶新苷
CAS编号:	91653-50-8
化学分子式：	C₅₁H₈₂O₂₂
化学分子量：	1047.2 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
来源：	盾叶薯蓣
结构类型：	甾体皂苷及其苷元类
其它名称或标识：	deltonin glucoside glucopyranosyl-(1-3)-deltonin

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	10mg	HPLC≥99%	2400	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	1400	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

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41-,42-,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1

4.3 InChlKey

XJOTXMLDNWCDRH-HAUZKCKMSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 82 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -10.4333 0.892176 0 0
M  V30 2 C -9.45512 0.684264 0 0
M  V30 3 C -9.1461 -0.266792 0 0
M  V30 4 C -8.16795 -0.474704 0 0
M  V30 5 C -7.49882 0.268441 0 0
M  V30 6 C -7.09208 -0.645105 0 0
M  V30 7 C -6.09756 -0.540576 0 0
M  V30 8 C -5.88965 0.437571 0 0
M  V30 9 O -6.75568 0.937571 0 0
M  V30 10 C -4.89513 0.5421 0 0
M  V30 11 C -4.48839 -0.371446 0 0
M  V30 12 C -5.23154 -1.04058 0 0
M  V30 13 C -5.02362 -2.01872 0 0
M  V30 14 C -4.07257 -2.32774 0 0
M  V30 15 C -3.32942 -1.65861 0 0
M  V30 16 C -3.53733 -0.680463 0 0
M  V30 17 C -2.79419 -0.011332 0 0
M  V30 18 C -1.84313 -0.320349 0 0
M  V30 19 C -1.63522 -1.2985 0 0
M  V30 20 C -2.37837 -1.96763 0 0
M  V30 21 C -2.17045 -2.94577 0 0
M  V30 22 C -1.2194 -3.25479 0 0
M  V30 23 C -0.476253 -2.58566 0 0
M  V30 24 C -0.684165 -1.60751 0 0
M  V30 25 O 0.474803 -2.89468 0 0
M  V30 26 C 1.21795 -2.22555 0 0
M  V30 27 C 2.169 -2.53456 0 0
M  V30 28 C 2.91215 -1.86543 0 0
M  V30 29 C 2.70424 -0.887286 0 0
M  V30 30 C 1.75318 -0.578269 0 0
M  V30 31 O 1.01004 -1.2474 0 0
M  V30 32 C 1.54527 0.399878 0 0
M  V30 33 O 2.28841 1.06901 0 0
M  V30 34 O 3.44738 -0.218156 0 0
M  V30 35 C 3.23947 0.759992 0 0
M  V30 36 C 3.98262 1.42912 0 0
M  V30 37 C 3.7747 2.40727 0 0
M  V30 38 C 2.82365 2.71629 0 0
M  V30 39 C 2.0805 2.04716 0 0
M  V30 40 O 2.28841 1.06901 0 0
M  V30 41 C 1.12945 2.35617 0 0
M  V30 42 O 0.921534 3.33432 0 0
M  V30 43 O 2.61574 3.69443 0 0
M  V30 44 O 4.51785 3.0764 0 0
M  V30 45 C 4.30994 4.05455 0 0
M  V30 46 C 5.05308 4.72368 0 0
M  V30 47 C 4.84517 5.70183 0 0
M  V30 48 C 3.89411 6.01084 0 0
M  V30 49 C 3.15097 5.34171 0 0
M  V30 50 O 3.35888 4.36357 0 0
M  V30 51 C 2.19991 5.65073 0 0
M  V30 52 O 1.992 6.62888 0 0
M  V30 53 O 3.6862 6.98899 0 0
M  V30 54 O 5.58832 6.37096 0 0
M  V30 55 O 6.00414 4.41466 0 0
M  V30 56 O 4.93367 1.12011 0 0
M  V30 57 O 3.86321 -2.17445 0 0
M  V30 58 O 2.37692 -3.51271 0 0
M  V30 59 C 3.32797 -3.82173 0 0
M  V30 60 C 3.53588 -4.79988 0 0
M  V30 61 C 4.48694 -5.10889 0 0
M  V30 62 C 5.23009 -4.43976 0 0
M  V30 63 C 5.02217 -3.46162 0 0
M  V30 64 O 4.07112 -3.1526 0 0
M  V30 65 C 5.76532 -2.79248 0 0
M  V30 66 O 6.18114 -4.74878 0 0
M  V30 67 O 4.69485 -6.08704 0 0
M  V30 68 O 2.79274 -5.46901 0 0
M  V30 69 C -3.12151 -2.63676 0 0
M  V30 70 C -5.63827 -1.95412 0 0
M  V30 71 C -7.59208 -1.51113 0 0
M  V30 72 O -7.80784 1.2195 0 0
M  V30 73 C -8.78598 1.42741 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 73
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 6
M  V30 8 1 5 72
M  V30 9 1 6 7
M  V30 10 1 6 71
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 70
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 20
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 69
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 1 26 31
M  V30 37 1 26 27
M  V30 38 1 27 28
M  V30 39 1 27 58
M  V30 40 1 28 29
M  V30 41 1 28 57
M  V30 42 1 29 30
M  V30 43 1 29 34
M  V30 44 1 30 31
M  V30 45 1 30 32
M  V30 46 1 32 33
M  V30 47 1 34 35
M  V30 48 1 35 40
M  V30 49 1 35 36
M  V30 50 1 36 37
M  V30 51 1 36 56
M  V30 52 1 37 38
M  V30 53 1 37 44
M  V30 54 1 38 39
M  V30 55 1 38 43
M  V30 56 1 39 40
M  V30 57 1 39 41
M  V30 58 1 41 42
M  V30 59 1 44 45
M  V30 60 1 45 50
M  V30 61 1 45 46
M  V30 62 1 46 47
M  V30 63 1 46 55
M  V30 64 1 47 48
M  V30 65 1 47 54
M  V30 66 1 48 49
M  V30 67 1 48 53
M  V30 68 1 49 50
M  V30 69 1 49 51
M  V30 70 1 51 52
M  V30 71 1 58 59
M  V30 72 1 59 64
M  V30 73 1 59 60
M  V30 74 1 60 61
M  V30 75 1 60 68
M  V30 76 1 61 62
M  V30 77 1 61 67
M  V30 78 1 62 63
M  V30 79 1 62 66
M  V30 80 1 63 64
M  V30 81 1 63 65
M  V30 82 1 72 73
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