CAS号:61303-13-7-异麦角甾苷；异类叶升麻苷

1. 主信息

英文名:	Isoacteoside
中文名:	异麦角甾苷；异类叶升麻苷
CAS编号:	61303-13-7
化学分子式：	C₂₉H₃₆O₁₅
化学分子量：	624.6 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O
来源：	地黄肉苁蓉凌霄球花马蓝鹿茸草
结构类型：	简单苯丙素类
其它名称或标识：	isoacetoside isoacteoside isoverbascoside

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	20mg	HPLC≥98%	800	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 80 83 0 1 0 0 0 0 0999 V2000 -3.8978 0.3688 0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 -1.8363 -1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1804 0.2844 -0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 0.5533 -2.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -3.2379 0.7337 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 -2.3509 1.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8125 0.1411 2.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2945 2.8350 2.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7600 3.8667 0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 0.3812 -2.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 -0.8325 -2.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 -3.1144 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 -1.1110 1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9704 3.2679 -0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6434 4.9040 1.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -0.6935 -0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2775 -0.0733 -1.5655 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5080 -1.5826 0.4433 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3623 -1.1419 -2.1678 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2204 0.0065 0.5215 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5966 0.7193 1.8191 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5579 -2.5482 -0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7895 2.2182 1.5828 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7611 2.4698 0.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3260 1.6748 -0.8099 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3103 -0.5310 -3.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3442 1.7777 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -4.4401 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -4.8940 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 0.1106 -2.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -3.8872 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -3.9619 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 1.1626 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 -2.8818 2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 -3.0311 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -1.9513 2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 -2.0258 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 1.1159 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 2.1067 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9085 2.2245 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 2.9270 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 3.1627 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 3.8651 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 3.9830 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 -1.2764 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 0.7093 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -0.9664 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 -1.8602 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3093 -1.0679 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8345 0.5674 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -3.2812 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 2.6930 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7788 2.1977 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3712 2.0582 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 0.0200 -3.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -1.3332 -3.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0165 1.1857 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4830 2.8136 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3141 1.3726 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 -0.1312 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 -2.9430 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6345 -0.7931 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 2.6530 3.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8682 4.1125 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -4.2973 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 -5.2085 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -5.8609 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -5.0575 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 -4.7449 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -2.8120 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 1.9503 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -1.1727 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3699 0.3129 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 -3.8689 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -0.4839 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 1.5868 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 2.8565 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 4.4951 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2578 2.6226 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 5.3795 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 60 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 61 1 0 0 0 0 7 21 1 0 0 0 0 7 62 1 0 0 0 0 8 23 1 0 0 0 0 8 63 1 0 0 0 0 9 24 1 0 0 0 0 9 64 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 11 30 2 0 0 0 0 12 35 1 0 0 0 0 12 74 1 0 0 0 0 13 37 1 0 0 0 0 13 75 1 0 0 0 0 14 42 1 0 0 0 0 14 79 1 0 0 0 0 15 44 1 0 0 0 0 15 80 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 69 1 0 0 0 0 33 38 2 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 43 2 0 0 0 0 41 77 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1

4.3 InChlKey

FNMHEHXNBNCPCI-QEOJJFGVSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)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](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -3 0 0
M  V30 2 C -4.33013 -3.5 0 0
M  V30 3 C -4.33013 -4.5 0 0
M  V30 4 C -5.19615 -5 0 0
M  V30 5 C -6.06218 -4.5 0 0
M  V30 6 C -6.06218 -3.5 0 0
M  V30 7 O -5.19615 -3 0 0
M  V30 8 O -6.9282 -3 0 0
M  V30 9 C -6.9282 -2 0 0
M  V30 10 C -6.06218 -1.5 0 0
M  V30 11 C -6.06218 -0.5 0 0
M  V30 12 O -6.9282 1.77636e-15 0 0
M  V30 13 C -7.79423 -0.5 0 0
M  V30 14 C -7.79423 -1.5 0 0
M  V30 15 O -8.66025 -2 0 0
M  V30 16 O -8.66025 2.66454e-15 0 0
M  V30 17 C -9.52628 -0.5 0 0
M  V30 18 C -10.3923 4.44089e-15 0 0
M  V30 19 C -11.2583 -0.5 0 0
M  V30 20 C -12.1244 5.32907e-15 0 0
M  V30 21 C -12.9904 -0.5 0 0
M  V30 22 C -12.9904 -1.5 0 0
M  V30 23 C -12.1244 -2 0 0
M  V30 24 C -11.2583 -1.5 0 0
M  V30 25 O -13.8564 -2 0 0
M  V30 26 O -13.8564 7.10543e-15 0 0
M  V30 27 C -5.19615 2.22045e-15 0 0
M  V30 28 O -4.33013 -0.5 0 0
M  V30 29 C -3.4641 1.55431e-15 0 0
M  V30 30 O -3.4641 1 0 0
M  V30 31 C -2.59808 -0.5 0 0
M  V30 32 C -1.73205 1.11022e-15 0 0
M  V30 33 C -0.866025 -0.5 0 0
M  V30 34 C -0.866025 -1.5 0 0
M  V30 35 C -1.44329e-15 -2 0 0
M  V30 36 C 0.866025 -1.5 0 0
M  V30 37 C 0.866025 -0.5 0 0
M  V30 38 C 0 -0 0 0
M  V30 39 O 1.73205 -2 0 0
M  V30 40 O -2.66454e-15 -3 0 0
M  V30 41 O -5.19615 -2 0 0
M  V30 42 O -6.9282 -5 0 0
M  V30 43 O -5.19615 -6 0 0
M  V30 44 O -3.4641 -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 44
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 1 5 6
M  V30 9 1 5 42
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 41
M  V30 17 1 11 12
M  V30 18 1 11 27
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 16
M  V30 22 1 14 15
M  V30 23 1 16 17
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 19 24
M  V30 27 2 19 20
M  V30 28 1 20 21
M  V30 29 2 21 22
M  V30 30 1 21 26
M  V30 31 1 22 23
M  V30 32 1 22 25
M  V30 33 2 23 24
M  V30 34 1 27 28
M  V30 35 1 28 29
M  V30 36 2 29 30
M  V30 37 1 29 31
M  V30 38 2 31 32
M  V30 39 1 32 33
M  V30 40 1 33 38
M  V30 41 2 33 34
M  V30 42 1 34 35
M  V30 43 2 35 36
M  V30 44 1 35 40
M  V30 45 1 36 37
M  V30 46 1 36 39
M  V30 47 2 37 38
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
阿拉伯婆婆纳	Iran Speedwell	Veronica persica
白鲳	Drug Sweetflag	Acorus calamus
车前	Asiatic Plantain Equivalent plant: Plantago major	Plantago asiatica
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
车前子	seed of Asiatic pantain	Semen Plantaginis
臭梧桐	Glorybower leaf, Clerodendron leaf	Folium Clerodentri trichotomi
干地黄	Adhesive Rehmannia Dried Root	Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h
花白蜡树	Flowering Ash	Fraxinus ornus
列当	Skyblue Broomrape	Orobanche coerulescens
南非钩麻	Devil’s Clow	Harpagophytum procumbens

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7. 相关靶点

基因靶点	靶点位置	参考文献
IL1B	2q14.1	28616865
IL6	7p15.3	28616865
NOS2	17q11.2	28616865
PTGS2	1q31.1	28616865

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8. 相关疾病

疾病名称	疾病类型	参考文献
Acute kidney injury	disease	28616865
Edema	phenotype	28616865

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