CAS号:6812-81-3-栎樱酸 - Roburic acid-科华智慧

1. 主信息

英文名:	Roburic acid
中文名:	栎樱酸
CAS编号:	6812-81-3
化学分子式：	C₃₀H₄₈O₂
化学分子量：	440.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C2C1C)C)C
来源：	秦艽达乌里秦艽
结构类型：	三萜类
其它名称或标识：	roburic 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≥97.5%	640	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 83 0 1 0 0 0 0 0999 V2000 -3.5027 -4.2935 0.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 -3.6050 -1.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 1.4963 -0.1615 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0264 1.0032 0.3679 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2694 0.2023 -0.5188 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1348 -0.3361 -0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8336 0.3748 -0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9708 0.9774 -0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6240 -0.0303 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 2.2157 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 2.3546 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 1.8440 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 -0.5113 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 0.8254 0.8657 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5418 -1.4053 0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2578 1.5756 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -0.6442 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 2.4140 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 0.6759 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 0.3383 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -1.6526 0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4995 -0.9946 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 -0.3335 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 1.3327 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 1.7719 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 1.5676 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -2.7200 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 -2.6586 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -2.0445 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8658 0.7246 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 2.9069 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -3.3717 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -0.4694 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 -0.7996 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 2.7892 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 2.9237 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 3.1590 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 2.8743 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 2.7727 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 1.3373 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 0.0105 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 -1.5242 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -0.0285 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 -1.0374 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 0.8280 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 2.2387 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -1.3275 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 2.5613 -1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 3.4194 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 2.0227 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 1.6048 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 0.2848 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -0.6209 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 0.1487 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 0.9919 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 -2.0558 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 -0.9094 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -1.3280 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -0.5113 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 0.0766 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 1.2554 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 2.3803 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.0919 -2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 2.0106 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 2.7169 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 1.1994 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 -3.1718 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -3.4484 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -2.5656 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 -3.6679 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6185 -2.7139 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 -2.3761 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -2.2638 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -1.8138 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0974 0.2810 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 -0.0726 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7367 1.3216 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6427 3.4145 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 3.5494 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -5.1540 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 80 1 0 0 0 0 2 32 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 18 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 20 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 9 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 17 2 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 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 23 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 21 56 1 0 0 0 0 22 29 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 32 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid

4.2 InChl

InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1

4.3 InChlKey

RPPYCVULPFKBOG-CSHKLQQTSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C2C1C)C)C

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.68394 -4.31753e-16 0 0
M  V30 2 C 0.841969 -0.486111 0 0
M  V30 3 C 0.841969 -1.45833 0 0
M  V30 4 C 1.18732e-15 -1.94444 0 0
M  V30 5 C -0.841969 -1.45833 0 0
M  V30 6 C -1.68394 -1.94444 0 0
M  V30 7 C -2.52591 -1.45833 0 0
M  V30 8 C -2.52591 -0.486111 0 0
M  V30 9 C -1.68394 -7.55568e-16 0 0
M  V30 10 C -1.68394 0.972222 0 0
M  V30 11 C -2.52591 1.45833 0 0
M  V30 12 C -3.36788 0.972222 0 0
M  V30 13 C -3.36788 -1.51114e-15 0 0
M  V30 14 C -4.20985 -0.486111 0 0
M  V30 15 C -5.05181 -2.15877e-15 0 0
M  V30 16 C -5.05181 0.972222 0 0
M  V30 17 C -4.20985 1.45833 0 0
M  V30 18 C -3.72373 2.3003 0 0
M  V30 19 C -4.69596 2.3003 0 0
M  V30 20 C -4.20985 3.14227 0 0
M  V30 21 C -4.69596 3.98424 0 0
M  V30 22 O -5.66818 3.98424 0 0
M  V30 23 O -4.20985 4.82621 0 0
M  V30 24 C -5.89378 1.45833 0 0
M  V30 25 C -5.89378 2.43056 0 0
M  V30 26 C -6.73575 0.972222 0 0
M  V30 27 C -3.36788 -1.94444 0 0
M  V30 28 C -0.841969 -0.486111 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 C -1.24129e-15 0.972222 0 0
M  V30 31 C -3.36788 -0.972222 0 0
M  V30 32 C -0.841969 -2.43056 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 29
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 28
M  V30 7 1 5 6
M  V30 8 1 5 32
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 31
M  V30 14 2 9 10
M  V30 15 1 9 28
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 27
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 16 24
M  V30 26 1 17 18
M  V30 27 1 17 19
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 21 23
M  V30 32 2 24 25
M  V30 33 1 24 26
M  V30 34 1 28 29
M  V30 35 1 29 30
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
达乌里秦艽	Dahuria Gentian	Gentiana dahurica
马齿苋	all-grass of Purslane	Herba Portulacae
秦艽	root of Largeleaf Gentian	Radix Gentiae macrophyllae

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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