CAS号:95311-94-7-赤芝酸A - lucidenic acid A-科华智慧

1. 主信息

英文名:	lucidenic acid A
中文名:	赤芝酸A
CAS编号:	95311-94-7
化学分子式：	C₂₇H₃₈O₆
化学分子量：	458.6 g/mol
SMILES：	CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
来源：	赤芝
结构类型：	三萜类
其它名称或标识：	lucidenic acid A

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%	1600	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 71 74 0 1 0 0 0 0 0999 V2000 0.9052 -2.6018 -1.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 -3.0585 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 2.9975 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 0.6403 1.7661 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 0.2457 2.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9058 -0.6096 0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 0.3809 -0.5750 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7336 -0.6693 0.2900 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9054 0.7551 -0.2971 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9836 0.0657 -0.2723 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7401 -0.5943 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 -0.5856 0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3625 0.6154 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 1.7660 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -1.4701 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 -1.8986 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6318 -1.8870 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 -1.7748 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 -0.6333 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 1.8894 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 0.7326 -1.1696 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4895 1.8705 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 0.2295 -2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -0.4921 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 1.0770 -1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 1.9489 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 0.6435 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4361 0.2637 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8747 -0.7823 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 -1.8333 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 2.2554 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7917 0.5285 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1575 -0.0148 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1652 0.3736 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -0.6916 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 2.0395 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 2.5384 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 -1.8355 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 -1.8841 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 -2.5093 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 -2.7216 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -1.6983 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 1.7715 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 2.8746 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 0.4329 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -0.7533 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.9836 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 0.3577 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -0.5445 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 -1.2981 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 0.4516 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 0.2887 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 1.9986 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 1.2432 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 2.7310 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 2.2101 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1691 0.7674 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5479 -0.8056 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -1.6467 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.1019 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9509 -0.9270 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -2.7952 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 -1.8395 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1003 -1.7905 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 2.6126 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 2.6241 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 2.7366 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -3.4734 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 0.0329 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7924 1.6045 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3602 -0.1011 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 68 1 0 0 0 0 2 17 2 0 0 0 0 3 22 2 0 0 0 0 4 27 2 0 0 0 0 5 33 1 0 0 0 0 5 71 1 0 0 0 0 6 33 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 13 22 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4R)-4-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

4.2 InChl

InChI=1S/C27H38O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18,28H,7-13H2,1-6H3,(H,32,33)/t14-,15-,16+,18+,25+,26-,27+/m1/s1

4.3 InChlKey

INIPQDKLXQHEAJ-NCQSLMINSA-N

4.4 Canonical SMILES

CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C

4.5 lsomeric SMILES

C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.37605 -4.86723 0 0
M  V30 2 C 4.21861 -4.38046 0 0
M  V30 3 C 5.06144 -4.86675 0 0
M  V30 4 C 5.06172 -5.83981 0 0
M  V30 5 C 5.90456 -6.3261 0 0
M  V30 6 O 5.90483 -7.29916 0 0
M  V30 7 O 6.74711 -5.83933 0 0
M  V30 8 C 4.21833 -3.40739 0 0
M  V30 9 C 5.0606 -2.92013 0 0
M  V30 10 C 5.06032 -1.94666 0 0
M  V30 11 O 5.76723 -1.23935 0 0
M  V30 12 C 3.37432 -1.94714 0 0
M  V30 13 C 3.3746 -2.92061 0 0
M  V30 14 C 2.53115 -3.40788 0 0
M  V30 15 C 1.68742 -2.92109 0 0
M  V30 16 O 0.821545 -3.42134 0 0
M  V30 17 C 1.68715 -1.94763 0 0
M  V30 18 C 2.5306 -1.46036 0 0
M  V30 19 C 2.53032 -0.486304 0 0
M  V30 20 C 1.68659 0.00048164 0 0
M  V30 21 C 0.843138 -0.486786 0 0
M  V30 22 C 0.843417 -1.46084 0 0
M  V30 23 C 0.000556322 -1.94811 0 0
M  V30 24 C -0.842582 -1.46132 0 0
M  V30 25 C -0.84286 -0.487268 0 0
M  V30 26 O -1.7091 0.0123613 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 C -0.00028557 1 0 0
M  V30 29 C -0.866025 0.5 0 0
M  V30 30 C 0.843702 -2.46084 0 0
M  V30 31 O 3.3962 0.0139505 0 0
M  V30 32 C 3.37489 -3.92061 0 0
M  V30 33 C 3.37404 -0.947144 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 8
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 8 1 8 13
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 10 12
M  V30 13 1 12 18
M  V30 14 1 12 13
M  V30 15 1 12 33
M  V30 16 1 13 14
M  V30 17 1 13 32
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 19 20
M  V30 25 1 19 31
M  V30 26 1 20 21
M  V30 27 1 21 27
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 22 30
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 2 25 26
M  V30 34 1 25 27
M  V30 35 1 27 28
M  V30 36 1 27 29
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

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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