CAS号:28957-04-2-冬凌草甲素 - Oridonin-科华智慧

1. 主信息

英文名:	Oridonin
中文名:	冬凌草甲素
CAS编号:	28957-04-2
化学分子式：	C₂₀H₂₈O₆
化学分子量：	364.4 g/mol
SMILES：	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C
来源：	尾叶香茶菜大叶香茶菜毛叶香茶菜显脉香茶菜瘿花香茶菜
结构类型：	二萜类
其它名称或标识：	lasidonin oridonin oridonin, (1alpha,5alpha,6alpha,7beta,8beta,9alpha,10beta,13beta,14S)-isomer oridonin, (1alpha,6beta,7alpha,11alpha)-isomer oridonin, (1alpha,6beta,7alpha,11beta)-isomer

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%	120	点击购买	2-8℃	现货	-
科华智慧	100mg	98%	400	点击购买	2-8℃	现货	-
科华智慧	1g	98%	1440	点击购买	2-8℃	现货	-
科华智慧	5g	98%	4320	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 58 0 1 0 0 0 0 0999 V2000 -0.2893 -0.4321 -2.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -2.3194 -1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4956 -2.6167 0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 -0.5142 -1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 3.2256 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -1.8123 1.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 0.8201 -0.1046 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2458 -0.2227 -0.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3932 0.9085 0.4358 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6714 -0.5394 0.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3047 -1.1814 -1.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8915 -1.7085 -0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3658 0.4238 -1.1253 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2343 -0.7269 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 2.0196 0.3918 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9929 0.7391 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 2.3050 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 1.0785 -0.0789 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1388 -0.8386 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 2.3037 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.5448 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 1.8080 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -0.0184 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 -1.9091 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 -1.0367 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 -0.3003 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 0.7081 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 -0.5347 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -2.2849 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 1.1608 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 2.2001 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 0.7419 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 1.6019 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 2.9928 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 2.7399 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 1.3267 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 3.2114 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 2.3925 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 0.6447 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 0.4626 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 1.7945 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9736 2.6733 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6968 -1.9497 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3219 -2.8725 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 -1.8151 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 -0.2561 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5041 -1.9818 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 -1.1325 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -3.0323 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -2.9816 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 -1.2484 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 3.1463 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 0.3169 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -1.1448 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 49 1 0 0 0 0 3 12 1 0 0 0 0 3 50 1 0 0 0 0 4 13 1 0 0 0 0 4 51 1 0 0 0 0 5 15 1 0 0 0 0 5 52 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 22 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 20 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

4.2 InChl

InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1

4.3 InChlKey

SDHTXBWLVGWJFT-XKCURVIJSA-N

4.4 Canonical SMILES

CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C

4.5 lsomeric SMILES

CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.50466 -0.257299 0 0
M  V30 2 C 2.08143 0.475754 0 0
M  V30 3 C 2.08143 1.33303 0 0
M  V30 4 C 1.339 1.76167 0 0
M  V30 5 C 0.596577 1.33303 0 0
M  V30 6 C 0.596577 0.475754 0 0
M  V30 7 C 1.339 0.0471145 0 0
M  V30 8 C 1.339 -0.810165 0 0
M  V30 9 C 0.596577 -1.23881 0 0
M  V30 10 C -0.145849 -0.810165 0 0
M  V30 11 C -0.145849 0.0471145 0 0
M  V30 12 C -0.816114 0.581686 0 0
M  V30 13 C -1.65193 0.390827 0 0
M  V30 14 C -2.02404 -0.381532 0 0
M  V30 15 C -1.01206 -0.276921 0 0
M  V30 16 O -0.916681 0.141018 0 0
M  V30 17 C -1.65193 -1.15398 0 0
M  V30 18 C -2.17647 -1.81184 0 0
M  V30 19 C -0.816048 -1.34474 0 0
M  V30 20 O -0.62877 -2.16502 0 0
M  V30 21 O -1.58931e-15 -0.763051 0 0
M  V30 22 C -0 -0 0 0
M  V30 23 O 0.942348 -2.01142 0 0
M  V30 24 O 2.07206 -1.23339 0 0
M  V30 25 O -0.136476 1.75626 0 0
M  V30 26 C 2.92789 0.475754 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 2 26
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 25
M  V30 9 1 6 11
M  V30 10 1 6 22
M  V30 11 1 6 7
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 24
M  V30 15 1 9 10
M  V30 16 1 9 21
M  V30 17 1 9 23
M  V30 18 1 10 15
M  V30 19 1 10 19
M  V30 20 1 10 11
M  V30 21 1 11 12
M  V30 22 1 12 13
M  V30 23 1 13 14
M  V30 24 1 14 15
M  V30 25 1 14 17
M  V30 26 1 15 16
M  V30 27 2 17 18
M  V30 28 1 17 19
M  V30 29 2 19 20
M  V30 30 1 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

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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