CAS号:17388-39-5-獐牙菜苦苷 - Swertiamarin-科华智慧

1. 主信息

英文名:	Swertiamarin
中文名:	獐牙菜苦苷
CAS编号:	17388-39-5
化学分子式：	C₁₆H₂₂O₁₀
化学分子量：	374.34 g/mol
SMILES：	C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)O
来源：	秦艽长梗秦艽西南獐牙菜泽漆
结构类型：	单萜类
其它名称或标识：	swertiamarin swertiamaroside

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%	80	点击购买	2-8℃	现货	-
科华智慧	250mg	95%	320	点击购买	2-8℃	现货	-
科华智慧	1g	95%	800	点击购买	2-8℃	现货	-
科华智慧	5g	95%	2400	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 48 50 0 1 0 0 0 0 0999 V2000 0.3564 0.0687 0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -0.8728 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 -0.7095 -1.2709 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 1.0647 1.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 1.3187 -0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 2.6365 0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 2.5238 1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 0.5686 -0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -2.9839 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 1.6635 -2.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 -0.0471 0.6780 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6878 -1.2344 0.8950 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3717 -0.9876 0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5950 0.3115 0.0834 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3110 1.4442 0.8188 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7165 1.6686 0.2607 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4809 0.3502 0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1031 -0.3387 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -0.7036 -0.5797 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6628 0.3957 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9693 0.8781 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 -2.5776 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 0.0375 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -2.0612 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7881 1.1780 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -3.5917 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -1.2522 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -1.9022 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 0.6175 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 1.2378 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 2.1819 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 0.0003 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 -0.5803 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.1869 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -0.4049 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0185 0.6363 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 1.7254 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -2.7341 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 0.2809 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5085 -2.4425 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 -2.0163 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 0.8138 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 2.8400 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 3.3480 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 0.8682 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 -4.5374 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 -3.4998 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 -3.0116 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 42 1 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 15 1 0 0 0 0 6 43 1 0 0 0 0 7 16 1 0 0 0 0 7 44 1 0 0 0 0 8 17 1 0 0 0 0 8 45 1 0 0 0 0 9 24 1 0 0 0 0 9 48 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 26 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

4.2 InChl

InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1

4.3 InChlKey

HEYZWPRKKUGDCR-QBXMEVCASA-N

4.4 Canonical SMILES

C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -3 0 0
M  V30 2 C 2.59808 -2.5 0 0
M  V30 3 C 2.59808 -1.5 0 0
M  V30 4 C 1.73205 -1 0 0
M  V30 5 O 1.73205 1.11022e-16 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 3.4641 1.33227e-15 0 0
M  V30 8 C 3.4641 -1 0 0
M  V30 9 C 4.33013 -1.5 0 0
M  V30 10 C 5.19615 -1 0 0
M  V30 11 O 5.19615 2.22045e-15 0 0
M  V30 12 C 4.33013 0.5 0 0
M  V30 13 O 4.33013 1.5 0 0
M  V30 14 O 3.4641 -2 0 0
M  V30 15 O 0.866025 -1.5 0 0
M  V30 16 C 6.66134e-16 -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 -1.33227e-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 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 15
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 14
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 15 16
M  V30 18 1 16 21
M  V30 19 1 16 17
M  V30 20 1 17 18
M  V30 21 1 17 26
M  V30 22 1 18 19
M  V30 23 1 18 25
M  V30 24 1 19 20
M  V30 25 1 19 24
M  V30 26 1 20 21
M  V30 27 1 20 22
M  V30 28 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
抱茎獐牙菜	Amplexicaul Swertia	Swertia franchetiana
川东獐牙菜	EChuan Swertia	Swertia davidii
簇花獐牙菜	Fascicled Swertia	Swertia fasciculata
粗茎秦艽	Thickstem Gentian	Gentiana crassicaulis
粗壮龙胆	Robust Gentian	Gentiana robusta
达乌里秦艽	Dahuria Gentian	Gentiana dahurica
大籽獐牙菜	Bigseed Swertia	Swertia macrosperma
淡黄獐牙菜	Yellowish Swertia	Swertia punicea var. lutescens
当药	Chinese Swertia	Swertia chinensis
滇龙胆草	Rigescent Gentian	Gentiana rigescens

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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