CAS号:24577-90-0-红镰霉素龙胆二糖苷 - Rubrofusarin gentiobioside-科华智慧

1. 主信息

英文名:	Rubrofusarin gentiobioside
中文名:	红镰霉素龙胆二糖苷
CAS编号:	24577-90-0
化学分子式：	C₂₇H₃₂O₁₅
化学分子量：	596.5 g/mol
SMILES：	CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
来源：	决明
结构类型：	其他酚类化合物
其它名称或标识：	rubrofusarin 6-gentiobioside rubrofusarin gentiobioside

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≥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 74 78 0 1 0 0 0 0 0999 V2000 -0.3285 -2.0023 0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 0.7250 0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -0.1695 -0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -3.9567 1.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -2.5888 -0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -5.5924 2.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 -5.3042 0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 2.3927 -0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 4.0586 -1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8389 4.0876 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6410 0.4424 1.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -0.8554 -4.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -1.1079 1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 3.3635 0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 0.4897 3.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -2.3970 0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8037 -3.5162 1.5095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9084 -4.6964 1.1319 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5094 -4.2313 0.7992 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8208 2.0275 -0.9180 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0489 1.0211 0.2098 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6769 3.2797 -0.7276 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1314 2.9155 -0.4291 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2119 1.8739 0.6894 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4940 -3.0543 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4871 -1.1620 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6453 1.4081 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -1.5258 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -0.3073 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 -1.7079 -2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 0.7419 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 -0.1100 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -0.6765 -3.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 0.5407 -3.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 1.1118 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 1.9620 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 2.1437 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 1.3312 2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 2.6586 2.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 3.5733 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 -2.1240 -5.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 4.9374 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -2.7279 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 -3.1490 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -5.2619 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 -3.9661 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 1.5699 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 1.4098 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 3.9159 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5979 2.5370 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 2.2825 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -3.3973 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 -1.4233 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -0.7714 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0667 0.9377 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2981 2.2288 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 -4.2773 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -5.8582 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -5.5560 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 2.8000 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 4.8370 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7897 3.8935 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 -0.2841 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -2.6800 -2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 1.3370 -3.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 2.7769 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 -1.9704 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 2.8544 3.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -2.3192 -4.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 -2.9299 -4.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -2.0857 -6.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 5.7025 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 5.0804 3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 5.1004 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 57 1 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 58 1 0 0 0 0 7 19 1 0 0 0 0 7 59 1 0 0 0 0 8 20 1 0 0 0 0 8 60 1 0 0 0 0 9 22 1 0 0 0 0 9 61 1 0 0 0 0 10 23 1 0 0 0 0 10 62 1 0 0 0 0 11 27 1 0 0 0 0 11 63 1 0 0 0 0 12 33 1 0 0 0 0 12 41 1 0 0 0 0 13 32 1 0 0 0 0 13 67 1 0 0 0 0 14 37 1 0 0 0 0 14 40 1 0 0 0 0 15 38 2 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 25 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 64 1 0 0 0 0 31 34 2 0 0 0 0 31 36 1 0 0 0 0 32 35 2 0 0 0 0 33 34 1 0 0 0 0 34 65 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 40 42 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-8-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]chromen-4-one

4.2 InChl

InChI=1S/C27H32O15/c1-9-3-12(29)18-13(39-9)5-10-4-11(37-2)6-14(17(10)21(18)32)40-27-25(36)23(34)20(31)16(42-27)8-38-26-24(35)22(33)19(30)15(7-28)41-26/h3-6,15-16,19-20,22-28,30-36H,7-8H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1

4.3 InChlKey

JIBJMBHKGBDCPN-IJTBWITGSA-N

4.4 Canonical SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 10.3923 -2 0 0
M  V30 2 C 9.52628 -1.5 0 0
M  V30 3 C 8.66025 -2 0 0
M  V30 4 C 7.79423 -1.5 0 0
M  V30 5 O 6.9282 -2 0 0
M  V30 6 C 7.79423 -0.5 0 0
M  V30 7 C 6.9282 3.10862e-15 0 0
M  V30 8 C 6.9282 1 0 0
M  V30 9 C 6.06218 1.5 0 0
M  V30 10 C 6.06218 2.5 0 0
M  V30 11 C 6.9282 3 0 0
M  V30 12 C 7.79423 2.5 0 0
M  V30 13 C 7.79423 1.5 0 0
M  V30 14 C 8.66025 1 0 0
M  V30 15 C 8.66025 3.55271e-15 0 0
M  V30 16 O 9.52628 -0.5 0 0
M  V30 17 O 6.9282 4 0 0
M  V30 18 C 6.06218 4.5 0 0
M  V30 19 O 5.19615 1 0 0
M  V30 20 C 4.33013 1.5 0 0
M  V30 21 C 4.33013 2.5 0 0
M  V30 22 C 3.4641 3 0 0
M  V30 23 C 2.59808 2.5 0 0
M  V30 24 C 2.59808 1.5 0 0
M  V30 25 O 3.4641 1 0 0
M  V30 26 C 1.73205 1 0 0
M  V30 27 O 0.866025 1.5 0 0
M  V30 28 C 3.33067e-16 1 0 0
M  V30 29 C -0.866025 1.5 0 0
M  V30 30 C -1.73205 1 0 0
M  V30 31 C -1.73205 -0 0 0
M  V30 32 C -0.866025 -0.5 0 0
M  V30 33 O -0 -0 0 0
M  V30 34 C -0.866025 -1.5 0 0
M  V30 35 O -1.73205 -2 0 0
M  V30 36 O -2.59808 -0.5 0 0
M  V30 37 O -2.59808 1.5 0 0
M  V30 38 O -0.866025 2.5 0 0
M  V30 39 O 1.73205 3 0 0
M  V30 40 O 3.4641 4 0 0
M  V30 41 O 5.19615 3 0 0
M  V30 42 O 6.06218 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 16
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 15
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 42
M  V30 11 1 8 13
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 19
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 11 17
M  V30 18 2 12 13
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 1 17 18
M  V30 23 1 19 20
M  V30 24 1 20 25
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 1 21 41
M  V30 28 1 22 23
M  V30 29 1 22 40
M  V30 30 1 23 24
M  V30 31 1 23 39
M  V30 32 1 24 25
M  V30 33 1 24 26
M  V30 34 1 26 27
M  V30 35 1 27 28
M  V30 36 1 28 33
M  V30 37 1 28 29
M  V30 38 1 29 30
M  V30 39 1 29 38
M  V30 40 1 30 31
M  V30 41 1 30 37
M  V30 42 1 31 32
M  V30 43 1 31 36
M  V30 44 1 32 33
M  V30 45 1 32 34
M  V30 46 1 34 35
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