CAS号:105317-67-7-芦荟新甙D - Aloeresin D-科华智慧

1. 主信息

英文名:	Aloeresin D
中文名:	芦荟新甙D
CAS编号:	105317-67-7
化学分子式：	C₂₉H₃₂O₁₁
化学分子量：	556.6 g/mol
SMILES：	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(C)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)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)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥90%	720	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 72 75 0 1 0 0 0 0 0999 V2000 3.8091 -0.5994 0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -1.5977 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -4.1467 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -4.0126 1.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 1.2046 1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 -0.3491 1.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 0.2752 -2.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -1.8636 -2.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 4.4631 -1.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 1.4838 4.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3827 -1.0277 0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 -1.7341 -0.1270 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3904 -0.4518 0.3159 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2141 -2.9549 0.6193 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7419 -2.9914 0.5850 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3269 -1.6464 1.0197 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9814 0.7458 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 -1.6221 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 1.5498 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 1.0462 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 2.6497 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 2.9538 -2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 2.1478 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -1.6840 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 3.4803 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 1.9853 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 3.0655 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 4.1134 -2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 1.5100 2.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -1.5188 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 2.1505 3.9463 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3875 0.6551 -3.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 2.0225 5.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 -1.5630 -1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3812 -1.4227 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7342 -0.8273 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 -1.8853 -1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 -0.6945 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7177 -1.7525 -1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0706 -1.1572 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 -1.8919 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -0.2372 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 -2.9760 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 -3.2483 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -1.4258 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 -2.3861 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 -1.7707 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -4.1465 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9205 -3.7878 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 2.4207 -3.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 -0.3544 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 3.6549 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 4.0192 -3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 4.1769 -3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 5.0581 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 1.7550 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 0.4157 2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 -1.3855 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 3.2103 3.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 0.5854 -4.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 1.6395 -3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -0.0672 -3.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 0.9701 5.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 2.5330 5.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 2.4548 6.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 -1.7246 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 1.9144 4.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -0.4339 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 -2.3531 -2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 -0.2257 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4809 -2.1173 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9298 -1.4007 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 48 1 0 0 0 0 4 15 1 0 0 0 0 4 49 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 18 1 0 0 0 0 6 51 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 8 24 2 0 0 0 0 9 25 2 0 0 0 0 10 31 1 0 0 0 0 10 67 1 0 0 0 0 11 40 1 0 0 0 0 11 72 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 50 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 68 1 0 0 0 0 37 39 2 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21-,25-,26+,28+,29-/m1/s1

4.3 InChlKey

OUGNWRCWQLUXHX-ACWXGELRSA-N

4.4 Canonical SMILES

CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(C)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC

4.5 lsomeric SMILES

CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -4.5 0 0
M  V30 2 C 6.06218 -3.5 0 0
M  V30 3 C 5.19615 -3 0 0
M  V30 4 C 5.19615 -2 0 0
M  V30 5 C 6.06218 -1.5 0 0
M  V30 6 C 6.9282 -2 0 0
M  V30 7 C 6.9282 -3 0 0
M  V30 8 C 7.79423 -3.5 0 0
M  V30 9 O 7.79423 -4.5 0 0
M  V30 10 C 8.66025 -3 0 0
M  V30 11 C 8.66025 -2 0 0
M  V30 12 O 7.79423 -1.5 0 0
M  V30 13 C 9.52628 -1.5 0 0
M  V30 14 C 10.3923 -2 0 0
M  V30 15 C 10.3923 -3 0 0
M  V30 16 O 11.2583 -1.5 0 0
M  V30 17 C 6.06218 -0.5 0 0
M  V30 18 C 5.19615 3.30291e-15 0 0
M  V30 19 C 5.19615 1 0 0
M  V30 20 C 6.06218 1.5 0 0
M  V30 21 C 6.9282 1 0 0
M  V30 22 O 6.9282 4.10783e-15 0 0
M  V30 23 C 7.79423 1.5 0 0
M  V30 24 O 8.66025 1 0 0
M  V30 25 O 6.06218 2.5 0 0
M  V30 26 O 4.33013 1.5 0 0
M  V30 27 O 4.33013 -0.5 0 0
M  V30 28 C 3.4641 2.27596e-15 0 0
M  V30 29 O 3.4641 1 0 0
M  V30 30 C 2.59808 -0.5 0 0
M  V30 31 C 1.73205 1.02696e-15 0 0
M  V30 32 C 0.866025 -0.5 0 0
M  V30 33 C 0.866025 -1.5 0 0
M  V30 34 C 2.56839e-15 -2 0 0
M  V30 35 C -0.866025 -1.5 0 0
M  V30 36 C -0.866025 -0.5 0 0
M  V30 37 C 0 0 0 0
M  V30 38 O -1.73205 -2 0 0
M  V30 39 O 4.33013 -1.5 0 0
M  V30 40 C 3.4641 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 39
M  V30 7 1 5 6
M  V30 8 1 5 17
M  V30 9 1 6 12
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 10
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 11 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 1 17 22
M  V30 21 1 17 18
M  V30 22 1 18 19
M  V30 23 1 18 27
M  V30 24 1 19 20
M  V30 25 1 19 26
M  V30 26 1 20 21
M  V30 27 1 20 25
M  V30 28 1 21 22
M  V30 29 1 21 23
M  V30 30 1 23 24
M  V30 31 1 27 28
M  V30 32 2 28 29
M  V30 33 1 28 30
M  V30 34 2 30 31
M  V30 35 1 31 32
M  V30 36 1 32 37
M  V30 37 2 32 33
M  V30 38 1 33 34
M  V30 39 2 34 35
M  V30 40 1 35 36
M  V30 41 1 35 38
M  V30 42 2 36 37
M  V30 43 1 39 40
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
好望角芦荟	Cape of Good Hope Aloe Dried Juice	Aloe ferox

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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