CAS号:119170-52-4-决明子苷C - Cassiaside C-科华智慧

1. 主信息

英文名:	Cassiaside C
中文名:	决明子苷C
CAS编号:	119170-52-4
化学分子式：	C₂₇H₃₂O₁₅
化学分子量：	596.5 g/mol
SMILES：	CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC
来源：	决明
结构类型：	其他酚类化合物
其它名称或标识：	cassiaside C

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%	1600	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 0.3110 -1.9933 -0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 0.7046 -0.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -0.1799 0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -3.9535 -1.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 -2.5716 0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -5.5655 -2.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -5.2853 -0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 2.3794 0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 4.0182 1.9524 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8683 4.0527 0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6265 0.4245 -1.9991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -1.0663 -1.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 -0.8927 4.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 2.5881 -2.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 0.5000 -3.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -2.3961 -0.4980 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7649 -3.5043 -1.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8643 -4.6824 -1.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5470 -4.2109 -0.8268 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8431 2.0045 0.9306 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0541 1.0092 -0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7066 3.2525 0.7465 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1557 2.8814 0.4312 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2190 1.8519 -0.6995 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5146 -3.0450 0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4706 -1.1622 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6467 1.3784 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -1.5168 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -0.2885 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -1.7179 2.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 0.7498 1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -0.0708 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 -0.6962 3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 0.5301 3.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5193 1.1603 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 1.9791 1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6697 2.1873 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 3.4612 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9320 1.3632 -2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 3.6164 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -2.1696 5.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 4.8759 -2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 -2.7406 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -3.1200 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 -5.2624 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -3.9289 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 1.5343 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 1.4113 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 3.9038 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6372 2.4845 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 2.2738 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 -3.4054 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 -0.7582 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 -1.4297 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 0.8939 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3001 2.2032 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 -4.2846 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -5.0832 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -4.9502 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 2.8019 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7714 4.2265 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7903 4.6952 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -0.3008 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 -2.6963 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 1.3191 3.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 2.7812 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 4.2554 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 -0.9126 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 -2.9680 4.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 -2.1452 6.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -2.3663 4.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 5.6509 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5547 5.2719 -3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1829 4.6810 -2.6688 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 32 1 0 0 0 0 12 68 1 0 0 0 0 13 33 1 0 0 0 0 13 41 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 39 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 39 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 38 40 2 0 0 0 0 38 67 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

10-hydroxy-7-methoxy-3-methyl-9-[(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]isochromen-1-one

4.2 InChl

InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27-/m1/s1

4.3 InChlKey

GBGJNKYTLIUCMX-YUMVGKRXSA-N

4.4 Canonical SMILES

CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC

4.5 lsomeric SMILES

CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)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)OC

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 9.52628 0.5 0 0
M  V30 2 C 8.66025 5.77316e-15 0 0
M  V30 3 C 8.66025 -1 0 0
M  V30 4 C 7.79423 -1.5 0 0
M  V30 5 C 7.79423 -2.5 0 0
M  V30 6 C 6.9282 -3 0 0
M  V30 7 C 6.9282 -4 0 0
M  V30 8 C 6.06218 -4.5 0 0
M  V30 9 C 5.19615 -4 0 0
M  V30 10 C 5.19615 -3 0 0
M  V30 11 C 6.06218 -2.5 0 0
M  V30 12 C 6.06218 -1.5 0 0
M  V30 13 C 6.9282 -1 0 0
M  V30 14 C 6.9282 6.21725e-15 0 0
M  V30 15 O 6.06218 0.5 0 0
M  V30 16 O 7.79423 0.5 0 0
M  V30 17 O 5.19615 -1 0 0
M  V30 18 O 4.33013 -2.5 0 0
M  V30 19 C 3.4641 -3 0 0
M  V30 20 C 3.4641 -4 0 0
M  V30 21 C 2.59808 -4.5 0 0
M  V30 22 C 1.73205 -4 0 0
M  V30 23 C 1.73205 -3 0 0
M  V30 24 O 2.59808 -2.5 0 0
M  V30 25 C 0.866025 -2.5 0 0
M  V30 26 O 0.866025 -1.5 0 0
M  V30 27 C 1.11022e-15 -1 0 0
M  V30 28 C -0.866025 -1.5 0 0
M  V30 29 C -1.73205 -1 0 0
M  V30 30 C -1.73205 -3.21965e-15 0 0
M  V30 31 C -0.866025 0.5 0 0
M  V30 32 O 0 -0 0 0
M  V30 33 C -0.866025 1.5 0 0
M  V30 34 O -1.73205 2 0 0
M  V30 35 O -2.59808 0.5 0 0
M  V30 36 O -2.59808 -1.5 0 0
M  V30 37 O -0.866025 -2.5 0 0
M  V30 38 O 0.866025 -4.5 0 0
M  V30 39 O 2.59808 -5.5 0 0
M  V30 40 O 4.33013 -4.5 0 0
M  V30 41 O 6.06218 -5.5 0 0
M  V30 42 C 6.9282 -6 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 1 4 13
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 41
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 18
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 12 17
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 14 16
M  V30 22 1 18 19
M  V30 23 1 19 24
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 20 40
M  V30 27 1 21 22
M  V30 28 1 21 39
M  V30 29 1 22 23
M  V30 30 1 22 38
M  V30 31 1 23 24
M  V30 32 1 23 25
M  V30 33 1 25 26
M  V30 34 1 26 27
M  V30 35 1 27 32
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 28 37
M  V30 39 1 29 30
M  V30 40 1 29 36
M  V30 41 1 30 31
M  V30 42 1 30 35
M  V30 43 1 31 32
M  V30 44 1 31 33
M  V30 45 1 33 34
M  V30 46 1 41 42
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