CAS号:71117-97-0-异山竹子素 - Isogarcinol-科华智慧

1. 主信息

英文名:	Isogarcinol
中文名:	异山竹子素
CAS编号:	71117-97-0
化学分子式：	C₃₈H₅₀O₆
化学分子量：	602.8 g/mol
SMILES：	CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C
来源：	-
结构类型：	-
其它名称或标识：	isogarcinol

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

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 94 97 0 1 0 0 0 0 0999 V2000 -0.0072 -1.8825 -0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 2.2686 -2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 1.9969 2.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -1.3153 2.7112 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 -3.6745 1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8770 -1.7549 -0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 0.2724 -0.8298 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6064 2.5754 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 2.3932 0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4232 1.2245 1.1788 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3749 0.3996 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 1.7028 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -0.3261 -2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.5012 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -1.8605 -2.3269 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7656 1.5239 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 3.7243 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 -2.3832 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 3.1966 2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 3.5846 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 0.3494 2.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 0.0592 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -2.4763 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 -2.0064 -2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -3.9169 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 3.4687 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 -0.8359 2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 -0.8025 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 -1.9515 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 3.9397 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 -0.9128 2.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 -1.0579 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8298 -1.7372 -2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 3.6466 -2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 4.8458 -2.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 -2.1375 2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 0.2889 3.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 -2.2561 1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 -0.0894 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 -1.2068 -3.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 -2.0186 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0194 -2.4958 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 -0.3290 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -1.5322 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 1.5193 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -0.5764 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 0.9122 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 0.0894 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 0.0285 -2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 -2.1363 -3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 4.2408 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 4.4117 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 3.2956 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 2.6006 3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 4.2018 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 3.2895 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 3.6625 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 4.5977 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 0.9167 3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -0.0133 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 -2.3684 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -3.5555 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 -2.4044 -3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 -2.4110 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 -0.9251 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -4.2765 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -4.4031 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 -4.2606 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 2.8919 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -1.7383 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 -1.7635 -3.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 3.1343 -3.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 4.5754 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 3.0041 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 4.5304 -3.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 4.8656 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 5.8718 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 -2.4383 3.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1119 -1.9413 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 -2.9819 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3803 1.2160 3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 0.0950 4.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 0.4825 3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -3.0093 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 0.8520 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 -0.9931 -4.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3086 -0.2774 -3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6941 -1.9367 -3.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 -2.6703 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 -1.0798 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2825 -2.5267 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 0.4254 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 -4.2172 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 -2.6349 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 28 2 0 0 0 0 5 42 1 0 0 0 0 5 93 1 0 0 0 0 6 44 1 0 0 0 0 6 94 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 22 2 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 15 50 1 0 0 0 0 16 22 1 0 0 0 0 17 26 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 27 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 30 2 0 0 0 0 26 69 1 0 0 0 0 27 31 2 0 0 0 0 27 70 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 33 41 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 42 1 0 0 0 0 38 84 1 0 0 0 0 39 43 2 0 0 0 0 39 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 92 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

4.2 InChl

InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m1/s1

4.3 InChlKey

KXTNVBQRLRYVCO-LPSZMIQCSA-N

4.4 Canonical SMILES

CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C

4.5 lsomeric SMILES

CC(=CC[C@@H]1C[C@]23C[C@@H](C(OC2=C(C(=O)[C@@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73326 -3.02576 0 0
M  V30 2 C -0.733263 -3.02576 0 0
M  V30 3 C -0.233263 -2.15973 0 0
M  V30 4 C -0.733263 -1.29371 0 0
M  V30 5 C -0.233263 -0.427683 0 0
M  V30 6 C 0.766737 -0.427683 0 0
M  V30 7 C 1.26674 0.438343 0 0
M  V30 8 C 2.01825 0.266816 0 0
M  V30 9 C 2.24545 -0.469773 0 0
M  V30 10 C 1.72115 -1.03484 0 0
M  V30 11 O 0.969644 -0.863309 0 0
M  V30 12 C 0.742436 -0.12672 0 0
M  V30 13 C -0.0262434 -0.0691149 0 0
M  V30 14 C -0.46047 0.567779 0 0
M  V30 15 O -1.4493 0.418737 0 0
M  V30 16 C -0.233263 1.30437 0 0
M  V30 17 C 0.766737 1.30437 0 0
M  V30 18 O 1.26674 2.17039 0 0
M  V30 19 C -0.733263 0.438343 0 0
M  V30 20 C -1.59929 -0.0616574 0 0
M  V30 21 C -1.59929 0.938343 0 0
M  V30 22 C -0.401066 2.29019 0 0
M  V30 23 C 0.368778 2.92842 0 0
M  V30 24 C 0.200974 3.91424 0 0
M  V30 25 C -0.736673 4.26183 0 0
M  V30 26 C 0.970818 4.55247 0 0
M  V30 27 C 1.65604 -7.96128e-17 0 0
M  V30 28 O 1.65604 0.956117 0 0
M  V30 29 C 0.828022 -0.478059 0 0
M  V30 30 C 0.828022 -1.43418 0 0
M  V30 31 C 6.45226e-16 -1.91223 0 0
M  V30 32 C -0.828022 -1.43418 0 0
M  V30 33 C -0.828022 -0.478059 0 0
M  V30 34 C 0 0 0 0
M  V30 35 O -1.65604 -1.91223 0 0
M  V30 36 O 5.99262e-16 -2.86835 0 0
M  V30 37 C 2.4542 -1.71501 0 0
M  V30 38 C 1.49863 -2.00976 0 0
M  V30 39 C 3.22038 -0.692294 0 0
M  V30 40 C 3.90055 0.0407575 0 0
M  V30 41 C 3.6058 0.99633 0 0
M  V30 42 C 2.63087 1.21885 0 0
M  V30 43 C 4.28597 1.72938 0 0
M  V30 44 C -0.233263 -3.89178 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 44
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 19
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 1 7 17
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 9 39
M  V30 15 1 10 11
M  V30 16 1 10 37
M  V30 17 1 10 38
M  V30 18 1 11 12
M  V30 19 2 12 13
M  V30 20 1 13 14
M  V30 21 1 13 27
M  V30 22 2 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 16 19
M  V30 26 1 16 22
M  V30 27 2 17 18
M  V30 28 1 19 20
M  V30 29 1 19 21
M  V30 30 1 22 23
M  V30 31 2 23 24
M  V30 32 1 24 25
M  V30 33 1 24 26
M  V30 34 2 27 28
M  V30 35 1 27 29
M  V30 36 1 29 34
M  V30 37 2 29 30
M  V30 38 1 30 31
M  V30 39 2 31 32
M  V30 40 1 31 36
M  V30 41 1 32 33
M  V30 42 1 32 35
M  V30 43 2 33 34
M  V30 44 1 39 40
M  V30 45 2 40 41
M  V30 46 1 41 42
M  V30 47 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
天山竹子	Dulcin Garcinia	Garcinia dulcis

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7. 相关靶点

基因靶点	靶点位置	参考文献
IFNG	12q15	29352742
IL6	7p15.3	29352742
TNF	6p21.33	29352742

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8. 相关疾病

疾病名称	疾病类型	参考文献
Colitis	disease	29352742

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