CAS号:2752-65-0-藤黄酸 - Gambogic acid-科华智慧

1. 主信息

英文名:	Gambogic acid
中文名:	藤黄酸
CAS编号:	2752-65-0
化学分子式：	C₃₈H₄₄O₈
化学分子量：	628.7 g/mol
SMILES：	CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	gamboge acid gambogic acid gambogoic acid

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	180	-20℃	现货	-
科华智慧	100mg	HPLC≥98%	1760	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 90 95 0 1 0 0 0 0 0999 V2000 3.6041 -1.0537 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 0.1292 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 1.0735 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 4.2477 -0.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 0.0289 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 4.2728 0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4113 -3.4617 2.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -2.0026 2.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 0.7273 -0.9512 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3763 -0.0269 -2.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3734 0.3336 -0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9792 -1.3728 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 0.8357 -3.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 1.8324 -2.1732 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0027 2.2278 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 1.0878 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 2.8031 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 0.5530 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 -1.9384 -2.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -2.5110 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 3.0286 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 0.8751 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 2.2536 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 0.0800 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 0.1593 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 2.9177 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 -1.1523 2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 0.8156 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 2.1977 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 -1.3268 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2282 -1.5766 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 2.8754 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -2.2225 2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 0.6409 2.0065 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6051 -2.0835 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 2.1398 1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6965 -0.0244 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 0.2857 3.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -3.4177 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6123 0.3469 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 -4.3495 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 -4.1097 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7233 -0.3004 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6914 -1.4732 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4327 -2.2985 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8427 -2.0670 -2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -0.2209 -2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.4012 -3.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 0.2575 -3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 2.3331 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.8667 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 1.6266 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 0.1111 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 -1.3404 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -2.0434 -3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 -2.9304 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -2.7545 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -2.2591 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 -3.4169 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 0.8314 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -1.6115 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 -1.6411 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7468 -2.2991 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 -2.0282 3.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -0.7219 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 3.9486 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 4.6326 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -1.4737 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 2.6372 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6764 0.2688 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 -1.1159 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 0.6494 3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 0.7121 4.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 -0.7996 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -4.1511 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7233 1.4278 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6384 0.0920 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 -4.9930 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 -4.9884 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -3.8414 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -4.7269 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -4.7512 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 -3.3920 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6608 0.2540 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 -2.2337 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 -2.0127 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 -3.3502 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1236 -3.0357 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7245 -1.4187 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5715 -2.2102 -3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 26 1 0 0 0 0 6 67 1 0 0 0 0 7 33 1 0 0 0 0 7 75 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 47 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 17 51 1 0 0 0 0 18 24 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 60 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 30 35 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 36 2 0 0 0 0 32 66 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 40 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 2 0 0 0 0 43 84 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

4.2 InChl

InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1

4.3 InChlKey

GEZHEQNLKAOMCA-RRZNCOCZSA-N

4.4 Canonical SMILES

CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C

4.5 lsomeric SMILES

CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 51 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.1943 1.67718 0 0
M  V30 2 C 3.01328 1.67718 0 0
M  V30 3 C 3.42277 0.967915 0 0
M  V30 4 C 3.01328 0.258654 0 0
M  V30 5 C 3.42277 -0.450606 0 0
M  V30 6 C 3.01328 -1.15987 0 0
M  V30 7 C 3.01328 -1.82375 0 0
M  V30 8 C 2.43834 -2.1557 0 0
M  V30 9 C 1.8634 -1.82375 0 0
M  V30 10 C 1.28845 -2.1557 0 0
M  V30 11 C 0.713513 -1.82375 0 0
M  V30 12 C 0.713513 -1.15987 0 0
M  V30 13 C 1.28845 -0.827924 0 0
M  V30 14 C 1.8634 -1.15987 0 0
M  V30 15 O 2.43834 -0.827924 0 0
M  V30 16 C 1.28845 -0.0089404 0 0
M  V30 17 C 0.579194 0.400551 0 0
M  V30 18 C 0.579194 1.21953 0 0
M  V30 19 C -0.130066 1.62903 0 0
M  V30 20 C 1.28845 1.62903 0 0
M  V30 21 O 0.13857 -0.827924 0 0
M  V30 22 C -0.436372 -1.15987 0 0
M  V30 23 C 0.673897 -0.705749 0 0
M  V30 24 C 0.402928 -1.15987 0 0
M  V30 25 C -0.680267 -1.57918 0 0
M  V30 26 C -0.680267 -2.16002 0 0
M  V30 27 C -0.436372 -1.82375 0 0
M  V30 28 C 0.13857 -2.1557 0 0
M  V30 29 O 0.13857 -2.97468 0 0
M  V30 30 C -1.60102 -1.05498 0 0
M  V30 31 O -2.33569 -1.25813 0 0
M  V30 32 C -1.3842 -0.670712 0 0
M  V30 33 O -0.917564 1.95941e-16 0 0
M  V30 34 C 0 -0 0 0
M  V30 35 C 0.299805 0.700805 0 0
M  V30 36 C -0.526402 0.551282 0 0
M  V30 37 C -1.7748 -0.465526 0 0
M  V30 38 C -1.59144 -0.064212 0 0
M  V30 39 C -1.84731 0.295243 0 0
M  V30 40 C -2.28654 0.253384 0 0
M  V30 41 C -1.66394 0.696558 0 0
M  V30 42 O -1.91981 1.05601 0 0
M  V30 43 O -1.22471 0.738417 0 0
M  V30 44 O 1.28845 -2.97468 0 0
M  V30 45 C 3.83227 -1.15987 0 0
M  V30 46 C 3.42277 2.38644 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 46
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 15
M  V30 8 1 6 7
M  V30 9 1 6 45
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 14
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 10 44
M  V30 16 1 11 28
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 12 21
M  V30 20 2 13 14
M  V30 21 1 13 16
M  V30 22 1 14 15
M  V30 23 1 16 17
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 18 20
M  V30 27 1 21 22
M  V30 28 1 22 27
M  V30 29 1 22 32
M  V30 30 1 22 23
M  V30 31 1 23 34
M  V30 32 1 23 24
M  V30 33 1 24 25
M  V30 34 1 25 26
M  V30 35 1 25 30
M  V30 36 2 26 27
M  V30 37 1 27 28
M  V30 38 2 28 29
M  V30 39 2 30 31
M  V30 40 1 30 32
M  V30 41 1 32 33
M  V30 42 1 32 37
M  V30 43 1 33 34
M  V30 44 1 34 35
M  V30 45 1 34 36
M  V30 46 1 37 38
M  V30 47 2 38 39
M  V30 48 1 39 40
M  V30 49 1 39 41
M  V30 50 2 41 42
M  V30 51 1 41 43
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