CAS号:24512-63-8-栀子苷 - Geniposide-科华智慧

1. 主信息

英文名:	Geniposide
中文名:	栀子苷
CAS编号:	24512-63-8
化学分子式：	C₁₇H₂₄O₁₀
化学分子量：	388.4 g/mol
SMILES：	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O
来源：	党参杜仲栀子肉苁蓉水团花
结构类型：	单萜类
其它名称或标识：	geniposide jasminoidin

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	-20℃	现货	-
科华智慧	100mg	HPLC≥98%	280	点击购买	-20℃	现货	-
科华智慧	1g	98%	320	点击购买	-20℃	现货	-
科华智慧	5g	98%	960	点击购买	-20℃	现货	-
科华智慧	25g	98%	3040	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 51 53 0 1 0 0 0 0 0999 V2000 -0.6856 0.3780 -0.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 1.7147 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 -0.6232 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 2.6192 -1.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2228 1.8978 -1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7007 0.4136 1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 -2.6450 -2.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 -2.3441 2.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 0.4090 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 2.0163 1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -0.5722 -0.9354 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9336 -0.4860 -0.3125 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5220 0.3688 -0.2369 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0012 -1.6295 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -2.0308 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 0.6161 -0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8787 1.3307 -1.0092 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0025 -2.5985 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 0.8618 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 1.4908 -0.2371 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6146 0.1725 0.4091 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4529 -0.4525 1.1852 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0926 -2.7055 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 1.8343 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -1.8250 1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5681 1.1818 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8310 0.6069 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -0.3329 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -0.7011 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -0.0088 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -1.3188 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 -2.0686 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 1.2600 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 0.7921 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 -3.6291 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 2.2814 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9736 -0.5143 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 0.1853 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 -2.2336 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -3.7598 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 2.8490 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 -2.5278 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6594 -1.7687 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 3.1157 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9296 2.7218 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3885 1.0130 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -3.0922 -3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -2.3854 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4360 -0.0685 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 0.3673 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 1.6374 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 44 1 0 0 0 0 5 20 1 0 0 0 0 5 45 1 0 0 0 0 6 21 1 0 0 0 0 6 46 1 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 8 25 1 0 0 0 0 8 48 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1

4.3 InChlKey

IBFYXTRXDNAPMM-BVTMAQQCSA-N

4.4 Canonical SMILES

COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)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 27 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 0.5 0 0
M  V30 2 O 5.19615 -2.66454e-15 0 0
M  V30 3 C 4.33013 0.5 0 0
M  V30 4 O 4.33013 1.5 0 0
M  V30 5 C 3.4641 -2.44249e-15 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 O 1.73205 -2.44249e-15 0 0
M  V30 8 C 1.73205 -1 0 0
M  V30 9 C 2.59808 -1.5 0 0
M  V30 10 C 3.4641 -1 0 0
M  V30 11 C 4.20725 -1.66913 0 0
M  V30 12 C 3.80051 -2.58268 0 0
M  V30 13 C 2.80599 -2.47815 0 0
M  V30 14 C 2.13686 -3.22129 0 0
M  V30 15 O 2.44587 -4.17235 0 0
M  V30 16 O 0.866025 -1.5 0 0
M  V30 17 C -8.32667e-16 -1 0 0
M  V30 18 C -0.866025 -1.5 0 0
M  V30 19 C -1.73205 -1 0 0
M  V30 20 C -1.73205 1.11022e-15 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 O 1.88738e-15 2 0 0
M  V30 25 O -2.59808 0.5 0 0
M  V30 26 O -2.59808 -1.5 0 0
M  V30 27 O -0.866025 -2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 16
M  V30 11 1 9 13
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 16 17
M  V30 19 1 17 22
M  V30 20 1 17 18
M  V30 21 1 18 19
M  V30 22 1 18 27
M  V30 23 1 19 20
M  V30 24 1 19 26
M  V30 25 1 20 21
M  V30 26 1 20 25
M  V30 27 1 21 22
M  V30 28 1 21 23
M  V30 29 1 23 24
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