CAS号:823214-06-8-- - Styraxlignolide F-科华智慧

1. 主信息

英文名:	Styraxlignolide F
中文名:	-
CAS编号:	823214-06-8
化学分子式：	C₂₇H₃₄O₁₁
化学分子量：	534.6 g/mol
SMILES：	COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC
来源：	-
结构类型：	-
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 72 75 0 1 0 0 0 0 0999 V2000 -6.3605 0.5489 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 0.4899 1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 2.4147 0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 0.7541 -0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -1.7309 0.5233 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 2.1603 -1.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9135 -1.2182 1.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -1.6686 3.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 3.9672 -1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 -3.8271 0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -2.4935 -1.7773 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 1.0299 -0.2743 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1812 -0.3473 0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6585 2.1011 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 1.2470 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 0.3402 -0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9806 -0.4865 0.8098 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0148 -1.4819 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 1.5721 -0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5887 -0.7484 1.3899 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6781 1.2040 0.3924 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5541 -0.4120 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 2.1862 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5643 -1.7543 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 -1.4709 2.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 3.0449 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 2.3454 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 1.4072 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 3.1248 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 1.4868 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -2.6727 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -1.0822 -1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 -2.9250 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 -1.3343 -2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -2.2557 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 3.4371 -2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -5.1845 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 -1.7678 -2.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 1.0801 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 -0.4306 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 1.9399 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 3.0852 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9445 0.8105 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9527 2.2995 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 -0.2723 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 0.0502 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5599 -1.2813 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4666 -2.4045 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 2.3299 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 -1.3636 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 0.5857 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 -0.8799 3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 -2.4511 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 3.6531 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 0.7504 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -0.0489 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8821 -2.1296 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 1.4870 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 0.8884 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 -3.1931 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -0.3725 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 -0.7934 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 -0.7791 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.9949 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 2.3749 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 3.5698 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 -5.5735 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -5.2733 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -5.7769 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -2.0774 -2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -2.0218 -3.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -0.6893 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 16 1 0 0 0 0 4 56 1 0 0 0 0 5 17 1 0 0 0 0 5 57 1 0 0 0 0 6 19 1 0 0 0 0 6 58 1 0 0 0 0 7 22 2 0 0 0 0 8 25 1 0 0 0 0 8 62 1 0 0 0 0 9 29 1 0 0 0 0 9 36 1 0 0 0 0 10 33 1 0 0 0 0 10 37 1 0 0 0 0 11 35 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 23 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,4S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

4.2 InChl

InChI=1S/C27H34O11/c1-33-18-6-4-15(11-20(18)34-2)9-17-16(13-36-26(17)32)8-14-5-7-19(21(10-14)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22-,23-,24+,25-,27-/m1/s1

4.3 InChlKey

AEMJDNJKSCBKRL-ZYKRCLGOSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC

4.5 lsomeric SMILES

COC1=C(C=C(C=C1)C[C@H]2[C@@H](COC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.34024 -5.88526 0 0
M  V30 2 O 5.38918 -5.57624 0 0
M  V30 3 C 5.18127 -4.5981 0 0
M  V30 4 C 4.23021 -4.28908 0 0
M  V30 5 C 4.0223 -3.31093 0 0
M  V30 6 C 4.76545 -2.6418 0 0
M  V30 7 C 5.7165 -2.95082 0 0
M  V30 8 C 5.92442 -3.92896 0 0
M  V30 9 C 4.55754 -1.66365 0 0
M  V30 10 C 5.30068 -0.994522 0 0
M  V30 11 C 5.19615 -2.66454e-15 0 0
M  V30 12 C 6.1097 0.406737 0 0
M  V30 13 O 6.77883 -0.336408 0 0
M  V30 14 C 6.27883 -1.20243 0 0
M  V30 15 O 6.68557 -2.11598 0 0
M  V30 16 C 4.33013 0.5 0 0
M  V30 17 C 3.4641 -1.9984e-15 0 0
M  V30 18 C 3.4641 -1 0 0
M  V30 19 C 2.59808 -1.5 0 0
M  V30 20 C 1.73205 -1 0 0
M  V30 21 C 1.73205 -1.44329e-15 0 0
M  V30 22 C 2.59808 0.5 0 0
M  V30 23 O 0.866025 -1.5 0 0
M  V30 24 C 2.77556e-16 -1 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -1.73205 -1 0 0
M  V30 27 C -1.73205 -0 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 O 0 0 0 0
M  V30 30 C -0.866025 1.5 0 0
M  V30 31 O -1.73205 2 0 0
M  V30 32 O -2.59808 0.5 0 0
M  V30 33 O -2.59808 -1.5 0 0
M  V30 34 O -0.866025 -2.5 0 0
M  V30 35 O 2.59808 -2.5 0 0
M  V30 36 C 1.73205 -3 0 0
M  V30 37 O 3.48707 -4.95821 0 0
M  V30 38 C 3.69498 -5.93636 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 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 37
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 10
M  V30 12 1 10 14
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 11 16
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 16 17
M  V30 20 1 17 22
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 19 35
M  V30 25 1 20 21
M  V30 26 1 20 23
M  V30 27 2 21 22
M  V30 28 1 23 24
M  V30 29 1 24 29
M  V30 30 1 24 25
M  V30 31 1 25 26
M  V30 32 1 25 34
M  V30 33 1 26 27
M  V30 34 1 26 33
M  V30 35 1 27 28
M  V30 36 1 27 32
M  V30 37 1 28 29
M  V30 38 1 28 30
M  V30 39 1 30 31
M  V30 40 1 35 36
M  V30 41 1 37 38
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
日本安息香精辟	Japanese Snowbell Stem-bark	Styrax japonica

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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