CAS号:97411-47-7-肉苁蓉苷F - Cistanoside F-科华智慧

1. 主信息

英文名:	Cistanoside F
中文名:	肉苁蓉苷F
CAS编号:	97411-47-7
化学分子式：	C₂₁H₂₈O₁₃
化学分子量：	488.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
来源：	-
结构类型：	简单苯丙素类
其它名称或标识：	cistanoside F

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%	2880	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

-1 -2 -3 62 63 0 1 0 0 0 0 0999 V2000 4.6002 0.2323 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 0.0013 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 4.1564 -0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 2.1237 -2.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 3.3426 1.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -1.0537 0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 -3.0300 -2.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -3.0326 1.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 -2.5757 3.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -1.7038 -2.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -2.7898 -0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0616 0.3611 -0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7418 2.6906 0.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 2.8090 -0.3850 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6297 1.8488 -1.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3744 2.5445 0.7542 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6496 0.3994 -1.0689 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3561 1.0570 1.1326 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1361 -1.3988 -0.9158 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2127 -1.9151 0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4277 0.7162 2.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -1.6256 -2.3614 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8582 -2.0340 1.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8940 -2.4692 2.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.0392 -2.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -1.6312 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 -0.5961 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -0.9123 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 0.0294 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8060 -0.2481 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 1.1982 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8705 0.6432 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4857 2.0896 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7102 1.8120 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 2.7047 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 2.0036 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 2.8619 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 -0.2191 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 0.7985 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 -1.9387 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -2.9373 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4289 0.9248 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3994 -0.3528 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2886 1.2817 3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 -1.2012 -3.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -1.0938 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 4.2945 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 1.5406 -2.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 3.0493 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 -1.7445 2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 -3.4531 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 0.0614 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 -3.3898 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 -3.0838 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -2.8585 4.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 0.3978 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 -1.9212 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 -1.1580 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 1.4456 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3490 2.9945 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9875 -0.4868 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4476 3.4397 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 47 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 16 1 0 0 0 0 5 49 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 7 22 1 0 0 0 0 7 53 1 0 0 0 0 8 23 1 0 0 0 0 8 54 1 0 0 0 0 9 24 1 0 0 0 0 9 55 1 0 0 0 0 10 25 2 0 0 0 0 11 26 2 0 0 0 0 12 32 1 0 0 0 0 12 61 1 0 0 0 0 13 34 1 0 0 0 0 13 62 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C21H28O13/c1-9-16(29)17(30)18(31)21(32-9)34-20(14(27)8-23)19(13(26)7-22)33-15(28)5-3-10-2-4-11(24)12(25)6-10/h2-6,8-9,13-14,16-22,24-27,29-31H,7H2,1H3/b5-3+/t9-,13+,14-,16-,17+,18+,19+,20+,21-/m0/s1

4.3 InChlKey

KARNWFDIYRKBOE-BHSPTIPFSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC(=O)C=CC2=CC(=C(C=C2)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]([C@H](C=O)O)[C@@H]([C@@H](CO)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 1.5 0 0
M  V30 2 C 3.4641 2 0 0
M  V30 3 C 3.4641 3 0 0
M  V30 4 C 4.33013 3.5 0 0
M  V30 5 C 5.19615 3 0 0
M  V30 6 C 5.19615 2 0 0
M  V30 7 O 4.33013 1.5 0 0
M  V30 8 O 6.06218 1.5 0 0
M  V30 9 C 6.06218 0.5 0 0
M  V30 10 C 6.9282 -3.55271e-15 0 0
M  V30 11 C 7.79423 0.5 0 0
M  V30 12 O 8.66025 -4.88498e-15 0 0
M  V30 13 O 6.9282 -1 0 0
M  V30 14 C 5.19615 -3.55271e-15 0 0
M  V30 15 C 5.19615 -1 0 0
M  V30 16 C 6.06218 -1.5 0 0
M  V30 17 O 6.06218 -2.5 0 0
M  V30 18 O 4.33013 -1.5 0 0
M  V30 19 O 4.33013 0.5 0 0
M  V30 20 C 3.4641 -2.66454e-15 0 0
M  V30 21 O 3.4641 -1 0 0
M  V30 22 C 2.59808 0.5 0 0
M  V30 23 C 1.73205 -1.55431e-15 0 0
M  V30 24 C 0.866025 0.5 0 0
M  V30 25 C 0.866025 1.5 0 0
M  V30 26 C 5.55112e-16 2 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 C 0 0 0 0
M  V30 30 O -1.73205 2 0 0
M  V30 31 O 1.77636e-15 3 0 0
M  V30 32 O 6.06218 3.5 0 0
M  V30 33 O 4.33013 4.5 0 0
M  V30 34 O 2.59808 3.5 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 34
M  V30 6 1 4 5
M  V30 7 1 4 33
M  V30 8 1 5 6
M  V30 9 1 5 32
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 9 14
M  V30 15 1 10 11
M  V30 16 1 10 13
M  V30 17 2 11 12
M  V30 18 1 14 15
M  V30 19 1 14 19
M  V30 20 1 15 16
M  V30 21 1 15 18
M  V30 22 1 16 17
M  V30 23 1 19 20
M  V30 24 2 20 21
M  V30 25 1 20 22
M  V30 26 2 22 23
M  V30 27 1 23 24
M  V30 28 1 24 29
M  V30 29 2 24 25
M  V30 30 1 25 26
M  V30 31 2 26 27
M  V30 32 1 26 31
M  V30 33 1 27 28
M  V30 34 1 27 30
M  V30 35 2 28 29
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
干地黄	Adhesive Rehmannia Dried Root	Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h
梅花	Plum Flower	Flos Mume
肉苁蓉	Desertliving Cistanche	Herba Cistanches
熟地黄	Prepared Rehmannia Root	Radix Rehmanniae Preparata
盐生肉苁蓉	Saline Cistanche	Cistanche salsa

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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