CAS号:6812-98-2-3β-Hydroxyurs-12,19-dien-28-oic acid

1. 主信息

英文名:	Sanguisorbigenin
中文名:	3β-Hydroxyurs-12,19-dien-28-oic acid
CAS编号:	6812-98-2
化学分子式：	C₃₀H₄₆O₃
化学分子量：	454.7 g/mol
SMILES：	CC1=C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1)C(=O)O)C)C)(C)C)O)C)C
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	2400	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 79 83 0 1 0 0 0 0 0999 V2000 -6.2841 -0.4069 -1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 3.0129 -0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 2.0949 -1.9272 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 0.8567 0.3636 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9675 -0.0968 -0.6931 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3784 -0.1831 -0.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8751 0.3088 0.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5678 0.0525 0.7462 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4409 1.0279 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 1.2458 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -0.0222 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4821 -1.4421 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -0.1705 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 -0.2801 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 1.4332 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -0.3896 -0.6949 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5750 2.2569 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7319 -1.0488 -0.1713 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8365 0.7637 0.0190 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4268 1.0438 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 -2.0713 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -0.3860 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 1.1048 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -0.8904 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4923 -0.5542 2.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 1.3525 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 0.3987 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 -1.8034 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 2.0055 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 -0.8973 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 -2.0129 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 -2.9455 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0221 -3.3575 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 -1.1561 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -0.8377 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 1.8586 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 0.1377 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 1.3454 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 2.1937 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 -2.2058 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -1.2941 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.5878 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 -1.1604 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 1.6629 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 2.3654 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 -0.3612 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 2.2891 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 3.0366 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 2.5825 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5698 -1.5864 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 2.0298 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 0.9212 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 1.0764 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 -2.6533 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 -2.7875 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 -0.6864 -2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 1.9604 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 0.2791 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -1.3412 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 -1.6966 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5642 -0.5806 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0673 -1.5497 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5778 -0.6334 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1202 0.1068 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5965 1.8575 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5475 2.0263 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9233 1.2448 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 1.1924 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 0.2927 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 -0.7156 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5703 -1.2168 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6483 -1.0975 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -3.0343 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -3.9120 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 -2.7854 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8439 -3.7620 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -4.0876 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3682 -3.2599 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 3.8269 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 72 1 0 0 0 0 2 29 1 0 0 0 0 2 79 1 0 0 0 0 3 29 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 21 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 22 2 0 0 0 0 14 22 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 23 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 31 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 33 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid

4.2 InChl

InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,21-24,31H,9-17H2,1-7H3,(H,32,33)/t21-,22+,23-,24-,27-,28+,29+,30-/m0/s1

4.3 InChlKey

HKJOHXSLBNLQHF-OXLNSTONSA-N

4.4 Canonical SMILES

CC1=C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1)C(=O)O)C)C)(C)C)O)C)C

4.5 lsomeric SMILES

CC1=C([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C(=O)O)C)C)(C)C)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.843235 -1.46053 0 0
M  V30 2 C -0.843235 -0.486842 0 0
M  V30 3 C -1.68647 -5.40503e-16 0 0
M  V30 4 C -1.68647 0.973684 0 0
M  V30 5 C -2.52971 1.46053 0 0
M  V30 6 C -3.37294 0.973684 0 0
M  V30 7 C -4.21618 1.46053 0 0
M  V30 8 C -4.21618 2.43421 0 0
M  V30 9 C -5.05941 2.92105 0 0
M  V30 10 C -5.90265 2.43421 0 0
M  V30 11 C -6.74588 2.92105 0 0
M  V30 12 C -6.74588 3.89474 0 0
M  V30 13 C -5.90265 4.38158 0 0
M  V30 14 C -5.05941 3.89474 0 0
M  V30 15 C -4.21618 4.38158 0 0
M  V30 16 C -3.37294 3.89474 0 0
M  V30 17 C -3.37294 2.92105 0 0
M  V30 18 C -2.52971 2.43421 0 0
M  V30 19 C -1.68647 2.92105 0 0
M  V30 20 C -0.843235 2.43421 0 0
M  V30 21 C -0.843235 1.46053 0 0
M  V30 22 C -6.77569e-16 0.973684 0 0
M  V30 23 C 0 0 0 0
M  V30 24 C -4.90334e-16 1.94737 0 0
M  V30 25 O 0.843235 1.46053 0 0
M  V30 26 O 5.61708e-16 2.92105 0 0
M  V30 27 C -2.52971 4.38158 0 0
M  V30 28 C -2.52971 3.40789 0 0
M  V30 29 C -5.4158 5.22481 0 0
M  V30 30 C -6.38949 5.22481 0 0
M  V30 31 O -7.58912 4.38158 0 0
M  V30 32 C -5.05941 1.94737 0 0
M  V30 33 C -2.52971 -0.486842 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 23
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 33
M  V30 6 1 4 21
M  V30 7 1 4 5
M  V30 8 1 5 18
M  V30 9 2 5 6
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 17
M  V30 13 1 8 9
M  V30 14 1 9 14
M  V30 15 1 9 10
M  V30 16 1 9 32
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 12 31
M  V30 21 1 13 14
M  V30 22 1 13 29
M  V30 23 1 13 30
M  V30 24 1 14 15
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 28
M  V30 29 1 18 19
M  V30 30 1 18 27
M  V30 31 1 19 20
M  V30 32 1 20 21
M  V30 33 1 21 22
M  V30 34 1 21 24
M  V30 35 1 22 23
M  V30 36 2 24 25
M  V30 37 1 24 26
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
垂盆草	all - grass of Stringy stonecrop	Herba Sedi sarmentosi
大腹皮	Areca Catechu L.	-
地榆	Root of Garden Burnet	Radix Sanguisorbae

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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