CAS号:173932-75-7-新藤黄酸 - Gambogenic Acid-科华智慧

1. 主信息

英文名:	Gambogenic Acid
中文名:	新藤黄酸
CAS编号:	173932-75-7
化学分子式：	C₃₈H₄₆O₈
化学分子量：	630.8 g/mol
SMILES：	CC(=CCCC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)CC=C(C)C(=O)O)CC=C(C)C)O)C)C
来源：	藤黄
结构类型：	呫吨酮类
其它名称或标识：	gambogenic acid neo-gambogic acid neogambogic 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%	1200	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 92 96 0 1 0 0 0 0 0999 V2000 -3.8712 0.3702 -1.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -0.0434 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5383 -1.9650 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 -3.8845 1.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -3.0219 1.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 1.6259 1.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 2.8987 3.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 2.7352 1.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 -1.0731 -0.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2703 -0.9969 -2.1837 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4401 -0.7047 -0.1938 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1594 0.2833 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 -2.3077 -2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 -2.9791 -1.3834 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6563 -2.4688 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -1.8976 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 -3.4354 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 -0.3031 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 0.2754 -3.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 1.5663 -2.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -2.7618 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -0.3432 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -1.6093 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8254 0.5336 1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 0.7421 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -1.7946 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8765 1.7926 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 0.5613 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.7078 1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 2.1172 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1354 2.5876 2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 -0.9014 2.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 2.5070 2.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 2.4239 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -1.2123 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 3.6163 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 -0.4984 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 3.8523 -3.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 4.8560 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -0.9020 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 0.7832 2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 -0.2860 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8843 -0.7811 -1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.0615 -2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -0.6240 -2.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 1.4366 -2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -0.8821 -2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -2.1495 -3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -2.9939 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 -3.7944 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -4.4759 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -1.1950 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 0.2289 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -0.4544 -3.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 0.0783 -4.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7261 1.2398 -3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 1.4977 -3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 1.8049 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 2.4357 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7743 0.0572 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 2.2300 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 2.8542 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 2.0515 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2991 2.7931 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0742 3.5406 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -1.7394 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 -0.0529 3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -3.7137 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 1.5734 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 2.3024 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 -2.1437 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 3.3739 3.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 4.5400 -3.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 4.2820 -3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 2.9205 -3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 5.1478 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 5.6838 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 4.7551 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 -1.9968 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1230 -0.6224 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 0.6231 2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 1.2160 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.5535 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -0.5702 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 0.8023 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8582 -1.8598 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -0.2215 -3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 -1.7151 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -0.3719 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 1.8955 -2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 1.7192 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 1.8894 -2.0064 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 26 1 0 0 0 0 5 68 1 0 0 0 0 6 28 1 0 0 0 0 6 70 1 0 0 0 0 7 33 1 0 0 0 0 7 72 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 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 60 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 28 29 2 0 0 0 0 29 32 1 0 0 0 0 30 34 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 35 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 42 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 42 43 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 43 44 2 0 0 0 0 43 86 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 46 90 1 0 0 0 0 46 91 1 0 0 0 0 46 92 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,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid

4.2 InChl

InChI=1S/C38H46O8/c1-20(2)10-9-11-22(5)13-15-25-30(39)26(14-12-21(3)4)33-29(31(25)40)32(41)27-18-24-19-28-36(7,8)46-37(34(24)42,38(27,28)45-33)17-16-23(6)35(43)44/h10,12-13,16,18,24,28,39-40H,9,11,14-15,17,19H2,1-8H3,(H,43,44)/b22-13+,23-16-/t24-,28+,37+,38-/m1/s1

4.3 InChlKey

RCWNBHCZYXWDOV-VSFMGBBVSA-N

4.4 Canonical SMILES

CC(=CCCC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)CC=C(C)C(=O)O)CC=C(C)C)O)C)C

4.5 lsomeric SMILES

CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)C/C=C(/C)\C(=O)O)CC=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 46 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.07736 -4.95118 0 0
M  V30 2 C 7.07736 -4.00392 0 0
M  V30 3 C 6.25701 -3.53029 0 0
M  V30 4 C 6.25701 -2.58303 0 0
M  V30 5 C 5.43666 -2.1094 0 0
M  V30 6 C 4.61631 -2.58303 0 0
M  V30 7 C 3.79596 -2.1094 0 0
M  V30 8 C 2.97561 -2.58303 0 0
M  V30 9 C 2.15526 -2.1094 0 0
M  V30 10 C 2.15526 -1.34153 0 0
M  V30 11 C 1.49026 -0.9576 0 0
M  V30 12 C 0.825268 -1.34153 0 0
M  V30 13 C 0.825268 -2.1094 0 0
M  V30 14 C 1.49026 -2.49334 0 0
M  V30 15 O 1.49026 -3.4406 0 0
M  V30 16 C 0.160274 -2.49334 0 0
M  V30 17 O 0.160274 -3.4406 0 0
M  V30 18 C -0.50472 -2.1094 0 0
M  V30 19 C -0.786816 -2.49834 0 0
M  V30 20 C -0.786816 -1.82652 0 0
M  V30 21 C 0.466037 -1.34153 0 0
M  V30 22 C 0.779448 -0.816288 0 0
M  V30 23 C -0.50472 -1.34153 0 0
M  V30 24 O 0.160274 -0.9576 0 0
M  V30 25 C -1.601 -0.775763 0 0
M  V30 26 C -1.85178 -1.22022 0 0
M  V30 27 O -2.72155 -1.46072 0 0
M  V30 28 O -1.06128 -7.93209e-16 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 C 0.354937 0.829678 0 0
M  V30 31 C -0.623203 0.652659 0 0
M  V30 32 C -2.05279 -0.538441 0 0
M  V30 33 C -1.93912 -0.040932 0 0
M  V30 34 C -2.31314 0.30626 0 0
M  V30 35 C -2.80083 0.155943 0 0
M  V30 36 C -2.19948 0.803768 0 0
M  V30 37 O -2.5735 1.15096 0 0
M  V30 38 O -1.71179 0.954085 0 0
M  V30 39 C 1.49026 -0.0103407 0 0
M  V30 40 C 0.669912 0.463289 0 0
M  V30 41 C 0.669912 1.41055 0 0
M  V30 42 C -0.150438 1.88418 0 0
M  V30 43 C 1.49026 1.88418 0 0
M  V30 44 O 2.97561 -0.867905 0 0
M  V30 45 C 4.61631 -3.53029 0 0
M  V30 46 C 7.89771 -3.53029 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 2 6 7
M  V30 8 1 6 45
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 14
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 44
M  V30 15 2 11 12
M  V30 16 1 11 39
M  V30 17 1 12 24
M  V30 18 1 12 13
M  V30 19 2 13 14
M  V30 20 1 13 16
M  V30 21 1 14 15
M  V30 22 2 16 17
M  V30 23 1 16 18
M  V30 24 1 18 23
M  V30 25 2 18 19
M  V30 26 1 19 20
M  V30 27 1 20 26
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 22 29
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
M  V30 35 1 25 28
M  V30 36 1 25 32
M  V30 37 2 26 27
M  V30 38 1 28 29
M  V30 39 1 29 30
M  V30 40 1 29 31
M  V30 41 1 32 33
M  V30 42 2 33 34
M  V30 43 1 34 35
M  V30 44 1 34 36
M  V30 45 2 36 37
M  V30 46 1 36 38
M  V30 47 1 39 40
M  V30 48 2 40 41
M  V30 49 1 41 42
M  V30 50 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