CAS号:477-90-7-岩白菜素 - Bergenin-科华智慧

1. 主信息

英文名:	Bergenin
中文名:	岩白菜素
CAS编号:	477-90-7
化学分子式：	C₁₄H₁₆O₉
化学分子量：	328.27 g/mol
SMILES：	COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O
来源：	胡黄连升麻多穗金粟兰小叶云实岩白菜
结构类型：	其他化合物
其它名称或标识：	bergenin bergenin hydrate bergenin, (2alpha,3beta,4alpha,4aalpha,10bbeta)-isomer, sodium salt

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%	64	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	224	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	672	点击购买	2-8℃	现货	-
科华智慧	100g	≥98%	2000	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 39 41 0 1 0 0 0 0 0999 V2000 -1.3239 1.1579 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 -2.4806 -0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 -2.1696 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 0.1998 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 3.6127 -0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 2.2341 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -3.7524 -0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 1.9714 -0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 -0.5328 0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 -1.2246 0.2979 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7819 -0.0792 -0.4911 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9197 -1.2248 0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4951 0.1580 0.4395 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7266 1.2596 -0.3005 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7073 -0.1572 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 2.6503 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 -1.4245 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -2.6530 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 0.9817 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 -1.5464 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 0.8582 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -0.4027 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 2.5642 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -1.1533 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -0.1861 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -1.5508 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 0.3266 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 1.1800 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 2.8125 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 2.8170 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -2.1301 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 0.0519 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -2.5236 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 3.4504 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 2.8785 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 0.3510 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 1.8618 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 2.8916 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 3.4385 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 19 1 0 0 0 0 6 35 1 0 0 0 0 7 18 2 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 9 22 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

4.2 InChl

InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1

4.3 InChlKey

YWJXCIXBAKGUKZ-HJJNZUOJSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O

4.5 lsomeric SMILES

COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -4.5 0 0
M  V30 2 O -1.55431e-15 -4 0 0
M  V30 3 C -1.77636e-15 -3 0 0
M  V30 4 C -0.866025 -2.5 0 0
M  V30 5 C -0.866025 -1.5 0 0
M  V30 6 C -1.88738e-15 -1 0 0
M  V30 7 C 0.866025 -1.5 0 0
M  V30 8 C 0.866025 -2.5 0 0
M  V30 9 O 1.73205 -3 0 0
M  V30 10 C 1.73205 -1 0 0
M  V30 11 C 1.73205 -5.55112e-16 0 0
M  V30 12 C 2.59808 0.5 0 0
M  V30 13 C 3.4641 -4.44089e-16 0 0
M  V30 14 C 3.4641 -1 0 0
M  V30 15 O 2.59808 -1.5 0 0
M  V30 16 C 4.33013 -1.5 0 0
M  V30 17 O 4.33013 -2.5 0 0
M  V30 18 O 4.33013 0.5 0 0
M  V30 19 O 2.59808 1.5 0 0
M  V30 20 O 0.866025 0.5 0 0
M  V30 21 C 0 0 0 0
M  V30 22 O -0.866025 0.5 0 0
M  V30 23 O -1.73205 -3 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 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 23
M  V30 7 2 5 6
M  V30 8 1 6 21
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 10
M  V30 12 1 8 9
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 20
M  V30 17 1 12 13
M  V30 18 1 12 19
M  V30 19 1 13 14
M  V30 20 1 13 18
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 17
M  V30 24 1 20 21
M  V30 25 2 21 22
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
矮地茶	Japanese Ardisia Herb	Ardisiae japonicae
百两金	Crispateleaf Ardisia	Ardisia crispa
大花落新妇	Largeflower Astilbe	Astilbe macroflora
大叶落新妇	-	-
二次陨石	Digyna Caesalpinia	Caesalpinia digyna
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
鬼臼	Common Dysosma	Dysosma versipellis [Syn. Podophyllum versipelle ]
含羞草	Sensitive Plant	Mimosa pudica
厚叶岩白菜	Thickleaf Bergenia	Bergenia crassifolia
虎耳草	stem or leaf of Fung Waxplant	Herba Saxifragae

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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