CAS号:473-98-3-白桦脂醇 - Betulin-科华智慧

1. 主信息

英文名:	Betulin
中文名:	白桦脂醇
CAS编号:	473-98-3
化学分子式：	C₃₀H₅₀O₂
化学分子量：	442.7 g/mol
SMILES：	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
来源：	文冠果女贞牡丹胡卢巴酸枣
结构类型：	三萜类
其它名称或标识：	(+)-betulin (+)-betulin diacetate 3,28-di-O-acetylbetulin 3,28-diacetoxy-betulin betulin

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%	144	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	48	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	120	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	400	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 -6.0058 1.3789 1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 -2.8314 1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -0.9762 0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8981 -0.8888 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2427 0.4621 0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7525 0.1825 0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7961 0.5700 0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2123 0.2106 -0.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8884 -1.1708 -0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5616 -0.5067 -0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6430 -2.2725 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -1.9706 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 1.5008 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.5576 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -2.2062 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -1.9184 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 1.1792 0.3689 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1401 -0.4497 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 1.9937 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -0.8445 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -1.5094 1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -0.4828 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 0.5487 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 0.4355 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 1.0231 -0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6317 2.0233 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -1.6739 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 2.5873 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -1.0311 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 -1.3192 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 2.7785 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 3.6205 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 0.7580 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -0.1269 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 0.4267 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 -0.2535 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -2.9642 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 -2.7480 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -2.9975 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -1.7724 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 1.2865 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 2.5047 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 2.0025 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 2.2401 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 -3.2040 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -1.9573 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -2.6394 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -2.2679 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 1.1661 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 2.4802 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 2.6511 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3177 -0.7768 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0693 -1.5737 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -1.6484 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -2.5010 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -0.8572 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -0.4096 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -1.2281 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 0.4826 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 0.4355 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 1.1272 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 0.8693 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 -0.5982 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 0.9630 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 1.1309 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 3.0412 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 1.8291 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -1.9110 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -0.9493 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 -1.0092 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 -0.4547 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 -2.0728 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8197 -1.2242 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 -2.3821 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3453 -1.0400 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3335 2.2943 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 -3.5907 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 2.4166 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 3.8418 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 2.2855 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 4.6385 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 3.4742 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 76 1 0 0 0 0 2 27 1 0 0 0 0 2 77 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 13 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 10 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 36 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 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 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 23 1 0 0 0 0 17 28 1 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 29 1 0 0 0 0 18 30 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 23 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 21 56 1 0 0 0 0 22 57 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 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 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)-3a-(hydroxymethyl)-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]chrysen-9-ol

4.2 InChl

InChI=1S/C30H50O2/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/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

4.3 InChlKey

FVWJYYTZTCVBKE-ROUWMTJPSA-N

4.4 Canonical SMILES

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

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)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 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 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
白桔梗	Balloonflower root	Radix Platycodi
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
北沙参	root of Coastal Glehnia	Radix Glehniae
蚕豆	Broadbean	Vicia faba
炒枣仁	Prepared Spine Date Seed	Semen Ziziphi Spinosae Preparata
赤芍	Red Peony root	Radix Paeoniae Rubra
楮实子	Broussonetiae Fructus	-
川槿皮	Cortex Hibisci	-
川楝子	Szechwan Chiberry Fruit	Fructus Meliae Toosendan
川木香	Common Vladimiria	Vladimiria souliei [Syn. Jurinea souliei]

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7. 相关靶点

基因靶点	靶点位置	参考文献
IL1B	2q14.1	28027595
IL6	7p15.3	28027595
PRKAA1	5p13.1	26776965
PRKAA2	1p32.2	26776965
PRKAB1	12q24.23	26776965
SIRT1	10q21.3	26776965
SREBF1	17p11.2	26776965
STK11	19p13.3	26776965
TNF	6p21.33	28027595

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8. 相关疾病

疾病名称	疾病类型	参考文献
Carcinogenesis	phenotype	28027595
Inflammation	phenotype	28027595
Liver neoplasms	group	28027595
Neoplasms, Experimental	phenotype	28027595
Obesity	disease	28027595

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