CAS号:4481-62-3-路路通酸 - Betulonic acid-科华智慧

1. 主信息

英文名:	Betulonic acid
中文名:	路路通酸
CAS编号:	4481-62-3
化学分子式：	C₃₀H₄₆O₃
化学分子量：	454.7 g/mol
SMILES：	CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O
来源：	射干缺萼枫香树枫香树
结构类型：	三萜类
其它名称或标识：	betulonic acid

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%	240	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 79 83 0 1 0 0 0 0 0999 V2000 4.6857 -2.7614 1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 -1.1780 2.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7349 1.1867 0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -0.8140 -0.6922 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6587 -0.9471 -0.0141 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3263 0.4847 0.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6713 0.2257 0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8718 0.5639 0.4052 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1248 0.3010 -0.3706 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8079 -1.0761 -0.2884 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6585 -0.4802 -0.4652 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5807 -2.1861 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 -1.8907 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 1.4900 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 1.5903 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 -2.0899 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -1.8881 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 1.2378 0.3062 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7070 -0.3473 -2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -1.5669 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 -0.7349 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 1.9985 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2165 -0.4725 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5149 0.6263 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1348 0.3923 1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 2.0786 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 -1.6491 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6815 0.9523 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 2.6678 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -1.4299 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 -0.8725 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 2.9298 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 3.6594 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 0.8359 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -0.1227 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 0.5814 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 -0.1558 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -2.8743 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 -2.6708 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 -2.9198 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 -1.6070 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 1.2184 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 2.4925 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 2.0822 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 2.2472 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -3.0875 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -1.8102 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 -2.5689 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 -2.3072 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 1.1742 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 0.6092 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 -0.2240 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -1.0844 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -0.9654 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -1.7146 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 -2.5683 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 -0.6124 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9948 -1.4705 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 2.4382 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 2.6721 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 0.4613 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 1.2417 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 0.9516 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 0.7741 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 -0.6467 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 2.0374 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2725 3.0372 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3044 -1.1915 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8083 -1.3772 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -2.4734 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0077 -0.8104 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 -0.2070 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6679 -1.8969 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 2.4471 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 2.6037 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 4.0028 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 -3.1467 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 4.6938 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 3.4620 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 77 1 0 0 0 0 2 27 2 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 20 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 15 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 26 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 78 1 0 0 0 0 33 79 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,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

4.2 InChl

InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1

4.3 InChlKey

SLJTWDNVZKIDAU-SVAFSPIFSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

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 4.05615 1.85172 0 0
M  V30 2 C 3.13875 2.09725 0 0
M  V30 3 C 2.89269 3.01452 0 0
M  V30 4 C 2.46741 1.42553 0 0
M  V30 5 C 2.46768 0.475838 0 0
M  V30 6 C 1.64598 0.000470043 0 0
M  V30 7 C 0.822853 0.475369 0 0
M  V30 8 C 0.822582 1.42506 0 0
M  V30 9 C -0.000542572 1.89996 0 0
M  V30 10 C -0.00081394 2.85023 0 0
M  V30 11 C -0.823939 3.32512 0 0
M  V30 12 C -1.64679 2.84976 0 0
M  V30 13 C -2.46934 3.32466 0 0
M  V30 14 C -2.46988 4.27445 0 0
M  V30 15 C -3.2927 4.74888 0 0
M  V30 16 C -4.11498 4.27351 0 0
M  V30 17 O -4.96811 4.76542 0 0
M  V30 18 C -4.11444 3.32372 0 0
M  V30 19 C -3.29162 2.84929 0 0
M  V30 20 C -3.29135 1.89902 0 0
M  V30 21 C -2.4688 1.42412 0 0
M  V30 22 C -1.64652 1.89949 0 0
M  V30 23 C -0.823396 1.42459 0 0
M  V30 24 C -0.823125 0.474899 0 0
M  V30 25 C 0 -0 0 0
M  V30 26 C -2.51317 0.448397 0 0
M  V30 27 C -1.64624 0.923748 0 0
M  V30 28 C -5.09922 3.32315 0 0
M  V30 29 C -4.60634 2.47059 0 0
M  V30 30 C -1.6246 3.81301 0 0
M  V30 31 C 0.823125 -0.474323 0 0
M  V30 32 O -0.0443514 -0.860845 0 0
M  V30 33 O 1.5916 -1.03232 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 25
M  V30 9 1 7 8
M  V30 10 1 7 31
M  V30 11 1 8 9
M  V30 12 1 9 23
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 22
M  V30 17 1 12 13
M  V30 18 1 13 19
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 2 16 17
M  V30 24 1 16 18
M  V30 25 1 18 19
M  V30 26 1 18 28
M  V30 27 1 18 29
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 26
M  V30 35 1 24 25
M  V30 36 2 31 32
M  V30 37 1 31 33
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
大枣	Jujube Chinese date	Fructus Zizyphi Jujubae

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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