CAS号:60037-39-0-女贞苷G13 - methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-[4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate-科华智慧

1. 主信息

英文名:	methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-[4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
中文名:	女贞苷G13
CAS编号:	60037-39-0
化学分子式：	C₄₈H₆₄O₂₇
化学分子量：	1073.0 g/mol
SMILES：	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)O)O)O
来源：	女贞
结构类型：	单萜类
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	10mg	HPLC≥98%	1920	点击购买	-20℃，避光干燥	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

methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-[4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

4.2 InChl

InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-47-40(60)36(56)33(53)28(15-49)71-47)13-31(51)67-19-30-35(55)38(58)39(59)46(73-30)66-12-11-20-7-9-21(10-8-20)70-32(52)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-48-41(61)37(57)34(54)29(16-50)72-48/h5-10,17-18,24-25,28-30,33-41,44-50,53-61H,11-16,19H2,1-4H3/b22-5+,23-6+/t24-,25-,28+,29+,30+,33+,34+,35+,36-,37-,38-,39+,40+,41+,44-,45-,46+,47-,48-/m0/s1

4.3 InChlKey

SMSRUMQQXKEQCV-NKRYKJGSSA-N

4.4 Canonical SMILES

CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)O)O)O

4.5 lsomeric SMILES

C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)OC(=O)C[C@@H]\5C(=CO[C@H](/C5=C/C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 80 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -12.1244 -2.66454e-14 0 0
M  V30 2 C -12.9904 0.5 0 0
M  V30 3 C -13.8564 -2.66454e-14 0 0
M  V30 4 C -14.7224 0.5 0 0
M  V30 5 C -15.5885 -2.57572e-14 0 0
M  V30 6 C -15.5885 -1 0 0
M  V30 7 O -14.7224 -1.5 0 0
M  V30 8 C -13.8564 -1 0 0
M  V30 9 O -12.9904 -1.5 0 0
M  V30 10 C -12.9904 -2.5 0 0
M  V30 11 C -13.8564 -3 0 0
M  V30 12 C -13.8564 -4 0 0
M  V30 13 C -12.9904 -4.5 0 0
M  V30 14 C -12.1244 -4 0 0
M  V30 15 O -12.1244 -3 0 0
M  V30 16 C -11.2583 -4.5 0 0
M  V30 17 O -11.2583 -5.5 0 0
M  V30 18 O -12.9904 -5.5 0 0
M  V30 19 O -14.7224 -4.5 0 0
M  V30 20 O -14.7224 -2.5 0 0
M  V30 21 C -16.4545 0.5 0 0
M  V30 22 O -16.4545 1.5 0 0
M  V30 23 O -17.3205 -2.4869e-14 0 0
M  V30 24 C -17.3205 -1 0 0
M  V30 25 C -14.7224 1.5 0 0
M  V30 26 C -13.8564 2 0 0
M  V30 27 O -12.9904 1.5 0 0
M  V30 28 O -13.8564 3 0 0
M  V30 29 C -12.9904 3.5 0 0
M  V30 30 C -12.1244 3 0 0
M  V30 31 C -11.2583 3.5 0 0
M  V30 32 C -10.3923 3 0 0
M  V30 33 C -10.3923 2 0 0
M  V30 34 C -11.2583 1.5 0 0
M  V30 35 O -12.1244 2 0 0
M  V30 36 O -11.2583 0.5 0 0
M  V30 37 C -10.3923 -2.30926e-14 0 0
M  V30 38 C -9.52628 0.5 0 0
M  V30 39 C -8.66025 -1.82077e-14 0 0
M  V30 40 C -7.79423 0.5 0 0
M  V30 41 C -6.9282 -1.33227e-14 0 0
M  V30 42 C -6.9282 -1 0 0
M  V30 43 C -7.79423 -1.5 0 0
M  V30 44 C -8.66025 -1 0 0
M  V30 45 O -6.06218 -1.5 0 0
M  V30 46 C -5.19615 -1 0 0
M  V30 47 O -4.33013 -1.5 0 0
M  V30 48 C -5.19615 -7.99361e-15 0 0
M  V30 49 C -4.33013 0.5 0 0
M  V30 50 C -4.33013 1.5 0 0
M  V30 51 C -3.4641 2 0 0
M  V30 52 O -2.59808 1.5 0 0
M  V30 53 C -2.59808 0.5 0 0
M  V30 54 C -3.4641 -4.88498e-15 0 0
M  V30 55 C -3.4641 -1 0 0
M  V30 56 C -2.59808 -1.5 0 0
M  V30 57 O -1.73205 -2.88658e-15 0 0
M  V30 58 C -0.866025 0.5 0 0
M  V30 59 C -0.866025 1.5 0 0
M  V30 60 C -8.88178e-16 2 0 0
M  V30 61 C 0.866025 1.5 0 0
M  V30 62 C 0.866025 0.5 0 0
M  V30 63 O -0 -0 0 0
M  V30 64 C 1.73205 5.10703e-15 0 0
M  V30 65 O 2.59808 0.5 0 0
M  V30 66 O 1.73205 2 0 0
M  V30 67 O -1.33227e-15 3 0 0
M  V30 68 O -1.73205 2 0 0
M  V30 69 C -5.19615 2 0 0
M  V30 70 O -5.19615 3 0 0
M  V30 71 O -6.06218 1.5 0 0
M  V30 72 C -6.06218 0.5 0 0
M  V30 73 O -9.52628 1.5 0 0
M  V30 74 O -9.52628 3.5 0 0
M  V30 75 O -11.2583 4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 8
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 25
M  V30 7 2 5 6
M  V30 8 1 5 21
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 20
M  V30 17 1 12 13
M  V30 18 1 12 19
M  V30 19 1 13 14
M  V30 20 1 13 18
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 17
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 26 1 23 24
M  V30 27 1 25 26
M  V30 28 2 26 27
M  V30 29 1 26 28
M  V30 30 1 28 29
M  V30 31 1 29 30
M  V30 32 1 30 35
M  V30 33 1 30 31
M  V30 34 1 31 32
M  V30 35 1 31 75
M  V30 36 1 32 33
M  V30 37 1 32 74
M  V30 38 1 33 34
M  V30 39 1 33 73
M  V30 40 1 34 35
M  V30 41 1 34 36
M  V30 42 1 36 37
M  V30 43 1 37 38
M  V30 44 1 38 39
M  V30 45 1 39 44
M  V30 46 2 39 40
M  V30 47 1 40 41
M  V30 48 2 41 42
M  V30 49 1 42 43
M  V30 50 1 42 45
M  V30 51 2 43 44
M  V30 52 1 45 46
M  V30 53 2 46 47
M  V30 54 1 46 48
M  V30 55 1 48 49
M  V30 56 1 49 54
M  V30 57 1 49 50
M  V30 58 2 50 51
M  V30 59 1 50 69
M  V30 60 1 51 52
M  V30 61 1 52 53
M  V30 62 1 53 54
M  V30 63 1 53 57
M  V30 64 2 54 55
M  V30 65 1 55 56
M  V30 66 1 57 58
M  V30 67 1 58 63
M  V30 68 1 58 59
M  V30 69 1 59 60
M  V30 70 1 59 68
M  V30 71 1 60 61
M  V30 72 1 60 67
M  V30 73 1 61 62
M  V30 74 1 61 66
M  V30 75 1 62 63
M  V30 76 1 62 64
M  V30 77 1 64 65
M  V30 78 2 69 70
M  V30 79 1 69 71
M  V30 80 1 71 72
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