CAS号:1313049-59-0-莱苞迪苷J - Rebaudioside J-科华智慧

1. 主信息

英文名:	Rebaudioside J
中文名:	莱苞迪苷J
CAS编号:	1313049-59-0
化学分子式：	C₅₀H₈₀O₂₇
化学分子量：	1113.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C3(CCCC4(C3CCC56C4CCC(C5)(C(=C)C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)CO)O)O)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	1mg	98%	1832	点击购买	2-8℃	现货	-
科华智慧	5mg	98%	5488	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,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

4.2 InChl

InChI=1S/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-44-39(34(63)29(58)22(15-53)71-44)74-41-35(64)31(60)26(55)19(2)68-41)25(49)7-11-50(18,17-49)77-45-40(75-43-37(66)33(62)28(57)21(14-52)70-43)38(30(59)23(16-54)72-45)73-42-36(65)32(61)27(56)20(13-51)69-42/h19-45,51-66H,1,5-17H2,2-4H3/t19-,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-,47+,48+,49+,50-/m0/s1

4.3 InChlKey

HINSNOJRHFIMKB-DJDMUFINSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C3(CCCC4(C3CCC56C4CCC(C5)(C(=C)C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]3(CCC[C@@]4([C@@H]3CC[C@]56[C@H]4CC[C@](C5)(C(=C)C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 77 85 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.26217 -7.75344 0 0
M  V30 2 C -1.30659 -7.45869 0 0
M  V30 3 C -0.573542 -8.13886 0 0
M  V30 4 C 0.382031 -7.8441 0 0
M  V30 5 C 0.604552 -6.86918 0 0
M  V30 6 C -0.1285 -6.189 0 0
M  V30 7 O -1.08407 -6.48376 0 0
M  V30 8 O 0.0940212 -5.21408 0 0
M  V30 9 C 1.04959 -4.91932 0 0
M  V30 10 C 1.78265 -5.59949 0 0
M  V30 11 C 2.73822 -5.30474 0 0
M  V30 12 C 2.96074 -4.32981 0 0
M  V30 13 O 2.22769 -3.64964 0 0
M  V30 14 C 1.27211 -3.94439 0 0
M  V30 15 O 0.539063 -3.26422 0 0
M  V30 16 C -0.41651 -3.55897 0 0
M  V30 17 O -0.639031 -4.5339 0 0
M  V30 18 C -1.14956 -2.8788 0 0
M  V30 19 C -1.8516 -2.71857 0 0
M  V30 20 C -2.06385 -2.03046 0 0
M  V30 21 C -1.57406 -1.5026 0 0
M  V30 22 C -0.872025 -1.66284 0 0
M  V30 23 C -0.659774 -2.35094 0 0
M  V30 24 C 0.0422646 -2.51117 0 0
M  V30 25 C 0.532052 -1.98331 0 0
M  V30 26 C 0.319801 -1.29521 0 0
M  V30 27 C -0.382238 -1.13497 0 0
M  V30 28 C -0.694674 -0.486189 0 0
M  V30 29 C -0.382238 0.162593 0 0
M  V30 30 C 0.319801 0.322828 0 0
M  V30 31 C -0.267984 -0.486189 0 0
M  V30 32 C 1.27086 0.0138115 0 0
M  V30 33 C 2.07987 0.601597 0 0
M  V30 34 C 1.27086 -0.986189 0 0
M  V30 35 O 0.575978 1.28946 0 0
M  V30 36 C -0.13306 1.99463 0 0
M  V30 37 C 0.123116 2.96126 0 0
M  V30 38 C -0.585922 3.66643 0 0
M  V30 39 C -1.55114 3.40497 0 0
M  V30 40 C -1.80731 2.43834 0 0
M  V30 41 O -1.09827 1.73317 0 0
M  V30 42 C -2.77253 2.17688 0 0
M  V30 43 O -3.48156 2.88205 0 0
M  V30 44 O -2.26017 4.11014 0 0
M  V30 45 O -0.329745 4.63306 0 0
M  V30 46 C -1.03878 5.33823 0 0
M  V30 47 C -0.782606 6.30486 0 0
M  V30 48 C -1.49164 7.01003 0 0
M  V30 49 C -2.45686 6.74857 0 0
M  V30 50 C -2.71304 5.78194 0 0
M  V30 51 O -2.004 5.07677 0 0
M  V30 52 C -3.67825 5.52048 0 0
M  V30 53 O -4.38729 6.22565 0 0
M  V30 54 O -3.1659 7.45374 0 0
M  V30 55 O -1.23547 7.97666 0 0
M  V30 56 O 0.182608 6.56632 0 0
M  V30 57 O -0.8261 -1.43085 0 0
M  V30 58 C -0.8261 -0.476949 0 0
M  V30 59 C -1.6522 -8.82533e-16 0 0
M  V30 60 C -1.6522 0.953898 0 0
M  V30 61 C -0.8261 1.43085 0 0
M  V30 62 C -8.08988e-16 0.953898 0 0
M  V30 63 O 0 0 0 0
M  V30 64 C 0.8261 1.43085 0 0
M  V30 65 O 1.6522 0.953898 0 0
M  V30 66 O -0.8261 2.38474 0 0
M  V30 67 O -2.4783 1.43085 0 0
M  V30 68 O -2.4783 -0.476949 0 0
M  V30 69 C -1.16678 -0.707262 0 0
M  V30 70 C -1.37208 -3.85373 0 0
M  V30 71 C 3.91631 -4.03505 0 0
M  V30 72 O 4.64936 -4.71523 0 0
M  V30 73 O 3.47127 -5.98491 0 0
M  V30 74 O 1.56012 -6.57442 0 0
M  V30 75 O 1.56012 -6.57442 0 0
M  V30 76 O 1.11508 -8.52428 0 0
M  V30 77 O -0.796063 -9.11379 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 77
M  V30 6 1 4 5
M  V30 7 1 4 76
M  V30 8 1 5 6
M  V30 9 1 5 75
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 74
M  V30 17 1 11 12
M  V30 18 1 11 73
M  V30 19 1 12 13
M  V30 20 1 12 71
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 18
M  V30 26 1 18 23
M  V30 27 1 18 19
M  V30 28 1 18 70
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 22 27
M  V30 33 1 22 23
M  V30 34 1 22 69
M  V30 35 1 23 24
M  V30 36 1 24 25
M  V30 37 1 25 26
M  V30 38 1 26 31
M  V30 39 1 26 34
M  V30 40 1 26 27
M  V30 41 1 27 28
M  V30 42 1 28 29
M  V30 43 1 29 30
M  V30 44 1 30 31
M  V30 45 1 30 32
M  V30 46 1 30 35
M  V30 47 2 32 33
M  V30 48 1 32 34
M  V30 49 1 35 36
M  V30 50 1 36 41
M  V30 51 1 36 37
M  V30 52 1 37 38
M  V30 53 1 37 57
M  V30 54 1 38 39
M  V30 55 1 38 45
M  V30 56 1 39 40
M  V30 57 1 39 44
M  V30 58 1 40 41
M  V30 59 1 40 42
M  V30 60 1 42 43
M  V30 61 1 45 46
M  V30 62 1 46 51
M  V30 63 1 46 47
M  V30 64 1 47 48
M  V30 65 1 47 56
M  V30 66 1 48 49
M  V30 67 1 48 55
M  V30 68 1 49 50
M  V30 69 1 49 54
M  V30 70 1 50 51
M  V30 71 1 50 52
M  V30 72 1 52 53
M  V30 73 1 57 58
M  V30 74 1 58 63
M  V30 75 1 58 59
M  V30 76 1 59 60
M  V30 77 1 59 68
M  V30 78 1 60 61
M  V30 79 1 60 67
M  V30 80 1 61 62
M  V30 81 1 61 66
M  V30 82 1 62 63
M  V30 83 1 62 64
M  V30 84 1 64 65
M  V30 85 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