CAS号:13159-28-9-白桦脂醛 - Betulinaldehyde-科华智慧

1. 主信息

英文名:	Betulinaldehyde
中文名:	白桦脂醛
CAS编号:	13159-28-9
化学分子式：	C₃₀H₄₈O₂
化学分子量：	440.7 g/mol
SMILES：	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	320	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 80 84 0 1 0 0 0 0 0999 V2000 -6.9228 1.2323 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 -2.6919 1.5389 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 -0.9798 0.1472 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9234 -0.8844 -0.5589 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2067 0.4588 0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7954 0.1782 0.2280 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7467 0.5348 0.5572 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2445 0.2183 -0.3069 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5218 -0.5005 -0.3446 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9143 -1.1618 -0.1826 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4714 -1.9679 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 1.4987 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 -2.2644 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 1.5521 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -1.9211 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -2.1957 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 -0.4179 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 1.1684 0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2898 1.9588 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -1.5329 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -0.4690 -2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3344 -0.8515 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6409 0.5281 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 0.3140 2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5115 1.0516 -0.6030 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8110 2.0859 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -1.6868 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 -0.9291 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7005 -1.3028 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 2.5822 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 2.7864 -1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 3.6089 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 0.7715 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -0.1375 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 0.4604 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -0.2128 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -2.9962 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -1.7614 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 1.2996 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 2.5035 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -2.9699 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -2.7177 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 2.0008 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 2.2323 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -2.6271 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -2.3006 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -3.1914 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -1.9570 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 1.1396 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 2.2441 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 2.7038 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -2.5194 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 -0.8805 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 -1.6915 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -0.3630 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -1.2258 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 0.4826 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 -0.7736 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0815 -1.5937 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 0.3889 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 1.1136 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 -0.7278 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 0.6430 2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 0.8836 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 1.2860 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1810 2.0249 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 3.0909 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 -1.1172 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3306 -1.9223 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7979 -1.0166 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5225 -0.2608 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 -1.0518 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7868 -1.1844 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5271 -2.3684 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3402 0.8295 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2031 2.2750 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 2.4522 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 3.8495 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 4.6310 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 3.4528 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 75 1 0 0 0 0 2 27 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 25 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 18 49 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 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

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

4.2 InChl

InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

4.3 InChlKey

FELCJAPFJOPHSD-ROUWMTJPSA-N

4.4 Canonical SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O

4.5 lsomeric SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C=O

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 4.05049 1.84913 0 0
M  V30 2 C 3.13437 2.09433 0 0
M  V30 3 C 2.88865 3.01031 0 0
M  V30 4 C 2.46397 1.42354 0 0
M  V30 5 C 2.46424 0.475174 0 0
M  V30 6 C 1.64368 0.000469387 0 0
M  V30 7 C 0.821705 0.474705 0 0
M  V30 8 C 0.821434 1.42307 0 0
M  V30 9 C -0.000541815 1.89731 0 0
M  V30 10 C -0.000812804 2.84625 0 0
M  V30 11 C -0.822789 3.32048 0 0
M  V30 12 C -1.64449 2.84578 0 0
M  V30 13 C -2.4659 3.32002 0 0
M  V30 14 C -2.46644 4.26849 0 0
M  V30 15 C -3.28811 4.74225 0 0
M  V30 16 C -4.10924 4.26755 0 0
M  V30 17 C -4.1087 3.31908 0 0
M  V30 18 C -3.28703 2.84531 0 0
M  V30 19 C -3.28675 1.89637 0 0
M  V30 20 C -2.46535 1.42213 0 0
M  V30 21 C -1.64422 1.89684 0 0
M  V30 22 C -0.822247 1.4226 0 0
M  V30 23 C -0.821976 0.474236 0 0
M  V30 24 C 0 0 0 0
M  V30 25 C -2.50966 0.447771 0 0
M  V30 26 C -1.64394 0.922459 0 0
M  V30 27 C -5.0921 3.31852 0 0
M  V30 28 C -4.59991 2.46714 0 0
M  V30 29 O -4.96117 4.75876 0 0
M  V30 30 C -1.62234 3.80769 0 0
M  V30 31 C 0.821976 -0.473661 0 0
M  V30 32 O 1.76518 -0.572523 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 8
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 24
M  V30 9 1 7 8
M  V30 10 1 7 31
M  V30 11 1 8 9
M  V30 12 1 9 22
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 21
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 1 13 14
M  V30 20 1 13 30
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 29
M  V30 25 1 17 18
M  V30 26 1 17 27
M  V30 27 1 17 28
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 26
M  V30 33 1 22 23
M  V30 34 1 22 25
M  V30 35 1 23 24
M  V30 36 2 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
单叶蔓荆	Simpleleaf Shrub Chastetree	Vitex rotundifolia [Syn. Vitex trifollia var. simp
马兜铃	Dutohmanspipe Fruit	Fructus Aristolochiae
牡荆叶	Hempleaf Negundo Chastetree Leaf	Folium Viticis Negundo
三棱	Common Burreed Tuber	Rhizoma Sparganii
柿叶	Persimmon Leaf	Diospyros kaki

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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