CAS号:64421-28-9-山栀苷甲酯 - Shanzhiside methyl ester-科华智慧

1. 主信息

英文名:	Shanzhiside methyl ester
中文名:	山栀苷甲酯
CAS编号:	64421-28-9
化学分子式：	C₁₇H₂₆O₁₁
化学分子量：	406.4 g/mol
SMILES：	CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
来源：	羌活宽叶羌活独一味拐芹飞龙掌血
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	20mg	HPLC≥98%	480	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 54 56 0 1 0 0 0 0 0999 V2000 2.3809 3.3629 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 -0.9332 1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 0.9284 0.7263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 0.9183 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 -0.3801 -0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 1.2141 2.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 -0.8549 0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7156 0.9838 1.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7988 -1.4129 -0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 -2.9341 0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 -2.4465 -2.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.2056 0.3976 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4605 2.3602 -0.6306 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7529 0.4674 0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9409 0.5790 -1.4220 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0170 1.7069 -1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 0.2402 0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7262 -0.9402 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 3.0857 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 -1.5134 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 0.0814 0.6722 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3024 0.8940 1.1404 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6019 0.1068 0.9714 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9660 -1.7140 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6994 -0.5069 -0.4254 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4129 -1.2559 -0.7807 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4405 -1.7774 -2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -1.4653 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 1.6074 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 1.0224 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 -0.3527 -1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 2.4286 -2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 1.2626 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 -0.0807 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 3.4987 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 2.4366 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 3.9368 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 3.7161 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 -2.4980 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -0.7718 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 1.7689 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 1.8457 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6897 -0.6644 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8994 0.2848 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -2.1130 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 -0.9596 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 -2.4830 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 0.3812 3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5236 0.4575 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6267 -2.1231 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -1.8115 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 -2.1141 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0451 -0.6715 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5142 -2.0313 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 38 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 6 22 1 0 0 0 0 6 48 1 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 8 23 1 0 0 0 0 8 49 1 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 24 2 0 0 0 0 11 27 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

4.2 InChl

InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1

4.3 InChlKey

KKSYAZCUYVRKML-IRDZEPHTSA-N

4.4 Canonical SMILES

CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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 28 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.80736 2.53048 0 0
M  V30 2 C 2.80599 2.47815 0 0
M  V30 3 C 3.80051 2.58268 0 0
M  V30 4 C 4.20725 1.66913 0 0
M  V30 5 C 3.4641 1 0 0
M  V30 6 C 2.59808 1.5 0 0
M  V30 7 C 1.73205 1 0 0
M  V30 8 O 1.73205 1.02696e-15 0 0
M  V30 9 C 2.59808 -0.5 0 0
M  V30 10 C 3.4641 -8.32667e-17 0 0
M  V30 11 C 4.33013 -0.5 0 0
M  V30 12 O 4.33013 -1.5 0 0
M  V30 13 O 5.19615 -2.33147e-15 0 0
M  V30 14 C 6.06218 -0.5 0 0
M  V30 15 O 0.866025 1.5 0 0
M  V30 16 C 1.17267e-15 1 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -1.73205 1 0 0
M  V30 19 C -1.73205 1.56819e-15 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 O 0 -0 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 O -1.73205 -2 0 0
M  V30 24 O -2.59808 -0.5 0 0
M  V30 25 O -2.59808 1.5 0 0
M  V30 26 O -0.866025 2.5 0 0
M  V30 27 O 5.18539 1.46122 0 0
M  V30 28 O 3.05595 3.4464 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 2 28
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 27
M  V30 8 1 5 10
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 15
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 11 13
M  V30 18 1 13 14
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 17 26
M  V30 24 1 18 19
M  V30 25 1 18 25
M  V30 26 1 19 20
M  V30 27 1 19 24
M  V30 28 1 20 21
M  V30 29 1 20 22
M  V30 30 1 22 23
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
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
栀子	fruit of Cape Jasmine	Fructus Gardeniae

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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