CAS号:1141378-40-6-- - 7-Epi-Isogarcinol-科华智慧

1. 主信息

英文名:	7-Epi-Isogarcinol
中文名:	-
CAS编号:	1141378-40-6
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：	其他酚类化合物
其它名称或标识：	-

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 -0.3451 -1.0808 1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 0.4620 -0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 3.2987 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 2.3950 2.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 -0.6745 -0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2596 -1.0150 2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 -0.6669 -0.4889 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3452 1.3189 -2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 1.7299 -1.3892 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5774 0.0679 -2.4503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1796 -1.0826 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 0.4993 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0739 -0.1345 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 -1.7645 1.5070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0936 2.1564 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 2.8935 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -1.7589 2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 1.0053 -3.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 2.4821 -3.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -0.5018 -3.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 1.1426 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0516 -2.8403 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 -3.1725 2.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -1.0531 3.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 3.4001 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 -1.2941 -3.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 1.5228 1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 -2.4882 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 4.6524 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 -2.5844 -3.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 0.8536 1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3065 -3.2139 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 4.9887 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 5.8071 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0302 -3.2246 -3.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 -3.5028 -4.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 0.3961 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 0.6828 3.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7043 -2.7185 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9847 -4.5319 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 -0.2321 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 0.0547 3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 -0.4029 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 0.4131 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 -1.8699 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 -1.5423 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 -1.9433 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 -2.8093 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 -0.7841 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 3.6925 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 2.5705 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 1.8809 -4.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 0.7184 -4.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 0.1904 -3.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 3.4149 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 2.6763 -2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 2.2690 -4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 -1.0682 -4.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 0.3024 -4.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -3.8237 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -2.9030 3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -3.1228 2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 -3.7654 3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -3.7149 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 -0.9963 4.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -0.0185 3.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -1.5652 4.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 2.6717 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 -0.7318 -2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8157 -1.5469 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 5.7696 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 5.3518 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 4.1249 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 6.2154 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 6.6015 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.5581 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 -3.6024 -3.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -4.0623 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 -2.5247 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 -4.3809 -3.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -3.8459 -5.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 -3.0500 -4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 0.5487 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 1.0290 4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 -1.7584 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -3.4402 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8655 -2.5850 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 -4.8393 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 -4.4799 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 -5.3211 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 -0.0729 4.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5516 -0.4244 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5113 -1.0444 3.1886 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,11S)-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-/m0/s1

4.3 InChlKey

KXTNVBQRLRYVCO-PFACJMQPSA-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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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