CAS号:545-46-0-乌发醇 - Uvaol-科华智慧

1. 主信息

英文名:	Uvaol
中文名:	乌发醇
CAS编号:	545-46-0
化学分子式：	C₃₀H₅₀O₂
化学分子量：	442.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO
来源：	-
结构类型：	三萜类
其它名称或标识：	urs-12-ene-3 beta,28-diol uvaol

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	5mg	HPLC≥98%	720	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 82 86 0 1 0 0 0 0 0999 V2000 -6.9403 -1.3377 0.3105 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 3.1532 -1.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 0.8937 0.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2894 -0.3814 -0.4974 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8640 -0.2704 -0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9420 0.4366 0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4967 0.3010 0.5865 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3777 1.5275 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -0.3506 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -0.4532 -0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8759 1.6697 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 0.9250 -0.2246 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0668 0.2319 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 1.6804 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -0.9914 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 -1.7071 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 1.4732 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 1.9803 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 -0.9543 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -1.6312 0.3370 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5195 -1.2298 0.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2242 0.5677 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 -0.5204 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 -1.7997 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4028 0.8071 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -1.6700 0.3103 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8867 -0.3243 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 1.9281 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 1.2450 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 0.5643 2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -2.9848 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -2.7783 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 -1.1286 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 -0.3800 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 2.5122 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.9265 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5207 -0.6973 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 2.0784 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 2.4153 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 2.0019 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 2.5416 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 -0.4879 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -2.0400 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -2.3841 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 -2.0996 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 2.4228 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 0.7946 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 2.9313 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 1.6810 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 2.2323 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -1.4856 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.4763 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 -1.8744 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 1.6300 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 0.4827 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 0.2474 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 -0.7187 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 -0.0996 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -1.4942 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 -1.3180 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2411 -2.8548 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 1.7434 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 0.6482 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 -1.8540 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -0.3525 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -0.1296 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 2.0914 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 1.5833 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 2.2567 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7549 0.9869 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8682 1.2943 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 -0.0391 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3416 1.6196 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5634 0.3608 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 -2.9931 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -3.2249 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -3.7990 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0012 -2.6932 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -2.7272 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -3.7709 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1596 -2.2781 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 3.6372 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 81 1 0 0 0 0 2 28 1 0 0 0 0 2 82 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 12 28 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 24 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 26 1 0 0 0 0 20 31 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 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 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

4.2 InChl

InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1

4.3 InChlKey

XUARCIYIVXVTAE-ZAPOICBTSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.68524 2.16043e-16 0 0
M  V30 2 C 0.842619 -0.486486 0 0
M  V30 3 C 0.842619 -1.45946 0 0
M  V30 4 C 1.72835e-15 -1.94595 0 0
M  V30 5 C -0.842619 -1.45946 0 0
M  V30 6 C -1.68524 -1.94595 0 0
M  V30 7 C -2.52786 -1.45946 0 0
M  V30 8 C -2.52786 -0.486486 0 0
M  V30 9 C -1.68524 -1.29626e-15 0 0
M  V30 10 C -1.68524 0.972973 0 0
M  V30 11 C -2.52786 1.45946 0 0
M  V30 12 C -3.37048 0.972973 0 0
M  V30 13 C -3.37048 -2.37648e-15 0 0
M  V30 14 C -4.2131 -0.486486 0 0
M  V30 15 C -5.05572 -3.45669e-15 0 0
M  V30 16 C -5.05572 0.972973 0 0
M  V30 17 C -4.2131 1.45946 0 0
M  V30 18 C -4.2131 2.43243 0 0
M  V30 19 C -5.05572 2.91892 0 0
M  V30 20 C -5.89834 2.43243 0 0
M  V30 21 C -5.89834 1.45946 0 0
M  V30 22 C -6.87131 1.45946 0 0
M  V30 23 C -6.38482 0.61684 0 0
M  V30 24 O -6.74095 2.91892 0 0
M  V30 25 C -3.37048 1.94595 0 0
M  V30 26 C -3.37048 -1.94595 0 0
M  V30 27 C -0.842619 -0.486486 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 C -1.02621e-15 0.972973 0 0
M  V30 30 C -3.37048 -0.972973 0 0
M  V30 31 C -0.842619 -2.43243 0 0
M  V30 32 O 2.37648e-15 -2.91892 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 28
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 27
M  V30 7 1 5 6
M  V30 8 1 5 31
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 30
M  V30 14 2 9 10
M  V30 15 1 9 27
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 26
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 25
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 24
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 27 28
M  V30 35 1 28 29
M  V30 36 1 31 32
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
粗叶悬钩子	Roughleaf Raspberry	Rubus alceaefolius
大叶冬青	Broadleaf Holly Equivalent plant: Ilex kudingcha	Ilex latifolia
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
枸骨叶	Folium Ilicis Cornutae	-
苦丁茶	Ilicis Cornutae Folium Immayuri	-
连钱草	Glechomae Herba	-
萝藦	Japanese Metaplexis	Metaplexis japonica
马钱子	Nux Vomica	Semen Strychni
毛冬青	Pubescent Holly Equivalent plant: Ilex pubescens v	Ilex pubescens
枇杷叶	Loquat Leaf	Folium Eriobotryae

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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