CAS号:84687-43-4-- - 2-[[(1S,3R,9S,12S,14S,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol-科华智慧

1. 主信息

英文名:	2-[[(1S,3R,9S,12S,14S,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
中文名:	-
CAS编号:	84687-43-4
化学分子式：	C₄₁H₆₈O₁₄
化学分子量：	785.0 g/mol
SMILES：	C[C@]12CC[C@@]34C[C@@]35CCC(C(C5[C@H](CC4[C@@]1(C[C@@H](C2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)(C)C)OC8C(C(C(CO8)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)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	60	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	360	2-8℃	现货	-
科华智慧	2.5g	HPLC≥98%	3840	2-8℃	现货	-
科华智慧	500mg	≥98%	718	2-8℃	现货	-
科华智慧	1g	≥98%	1110	2-8℃	现货	-
科华智慧	5g	≥98%	3200	2-8℃	现货	-
科华智慧	1g	HPLC≥98%	700	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

2-[[(1S,3R,9S,12S,14S,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20?,21-,22?,23?,24?,25-,26?,27?,28?,29?,30?,31?,32?,33?,34?,37+,38-,39+,40-,41+/m0/s1

4.3 InChlKey

QMNWISYXSJWHRY-IBCLAKHGSA-N

4.4 Canonical SMILES

C[C@]12CC[C@@]34C[C@@]35CCC(C(C5[C@H](CC4[C@@]1(C[C@@H](C2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)(C)C)OC8C(C(C(CO8)O)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 62 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.20739 -4.40186 0 0
M  V30 2 C 4.2071 -3.39832 0 0
M  V30 3 C 5.04772 -2.91235 0 0
M  V30 4 C 5.04744 -1.94089 0 0
M  V30 5 C 4.20655 -1.4554 0 0
M  V30 6 C 3.36593 -1.94137 0 0
M  V30 7 C 3.36621 -2.91283 0 0
M  V30 8 C 2.525 -3.3988 0 0
M  V30 9 C 1.68352 -2.91331 0 0
M  V30 10 C 1.68324 -1.94185 0 0
M  V30 11 C 2.52445 -1.45588 0 0
M  V30 12 C 2.52474 -2.42737 0 0
M  V30 13 C 2.52417 -0.485009 0 0
M  V30 14 C 1.68269 0.000480526 0 0
M  V30 15 C 0.841482 -0.48549 0 0
M  V30 16 C 0.84176 -1.45636 0 0
M  V30 17 C -0.83975 -1.45684 0 0
M  V30 18 C -0.840027 -0.48597 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 C -0.000554275 1.94094 0 0
M  V30 21 C -0.865124 1.50011 0 0
M  V30 22 C -1.55155 2.18614 0 0
M  V30 23 C -1.11121 3.05096 0 0
M  V30 24 O -0.152643 2.89942 0 0
M  V30 25 C -1.55204 3.91553 0 0
M  V30 26 C -2.3661 4.44385 0 0
M  V30 27 C -2.41661 3.4747 0 0
M  V30 28 O -1.02372 4.72959 0 0
M  V30 29 C 0.109998 0.976788 0 0
M  V30 30 O -1.70014 0.00995026 0 0
M  V30 31 C 0.842043 -2.4492 0 0
M  V30 32 C 0.841199 0.507349 0 0
M  V30 33 O 2.52528 -4.37029 0 0
M  V30 34 C 1.68408 -4.85628 0 0
M  V30 35 C 1.68436 -5.82777 0 0
M  V30 36 C 0.843164 -6.31375 0 0
M  V30 37 C 0.00169002 -5.82825 0 0
M  V30 38 C 0.00141259 -4.85676 0 0
M  V30 39 O 0.842609 -4.37077 0 0
M  V30 40 C -0.840061 -4.37125 0 0
M  V30 41 O -1.68126 -4.85724 0 0
M  V30 42 O -0.839506 -6.31423 0 0
M  V30 43 O 0.843441 -7.28524 0 0
M  V30 44 O 2.52583 -6.31327 0 0
M  V30 45 O 5.88875 -3.3976 0 0
M  V30 46 C 6.374 -2.55657 0 0
M  V30 47 C 7.34498 -2.55629 0 0
M  V30 48 C 7.83023 -1.71526 0 0
M  V30 49 C 7.3445 -0.874505 0 0
M  V30 50 C 6.37352 -0.874782 0 0
M  V30 51 O 5.88827 -1.71581 0 0
M  V30 52 O 7.82975 -0.0334726 0 0
M  V30 53 O 8.80121 -1.71498 0 0
M  V30 54 O 7.83071 -3.39705 0 0
M  V30 55 C 5.05957 -3.8905 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 2 55
M  V30 5 1 3 4
M  V30 6 1 3 45
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 11
M  V30 10 1 6 12
M  V30 11 1 6 7
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 33
M  V30 15 1 9 10
M  V30 16 1 10 16
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 11 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 19
M  V30 23 1 15 16
M  V30 24 1 15 32
M  V30 25 1 16 17
M  V30 26 1 16 31
M  V30 27 1 17 18
M  V30 28 1 18 19
M  V30 29 1 18 30
M  V30 30 1 19 20
M  V30 31 1 20 24
M  V30 32 1 20 21
M  V30 33 1 20 29
M  V30 34 1 21 22
M  V30 35 1 22 23
M  V30 36 1 23 24
M  V30 37 1 23 25
M  V30 38 1 25 26
M  V30 39 1 25 27
M  V30 40 1 25 28
M  V30 41 1 33 34
M  V30 42 1 34 39
M  V30 43 1 34 35
M  V30 44 1 35 36
M  V30 45 1 35 44
M  V30 46 1 36 37
M  V30 47 1 36 43
M  V30 48 1 37 38
M  V30 49 1 37 42
M  V30 50 1 38 39
M  V30 51 1 38 40
M  V30 52 1 40 41
M  V30 53 1 45 46
M  V30 54 1 46 51
M  V30 55 1 46 47
M  V30 56 1 47 48
M  V30 57 1 47 54
M  V30 58 1 48 49
M  V30 59 1 48 53
M  V30 60 1 49 50
M  V30 61 1 49 52
M  V30 62 1 50 51
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