CAS号:139726-36-6-细叶远志苷B - Tenuifoliside B-科华智慧

1. 主信息

英文名:	Tenuifoliside B
中文名:	细叶远志苷B
CAS编号:	139726-36-6
化学分子式：	C₃₀H₃₆O₁₇
化学分子量：	668.6 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O
来源：	远志
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≥98%	1536	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 83 86 0 1 0 0 0 0 0999 V2000 4.4724 0.4688 1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 -0.5254 -0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -1.8251 1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 1.9449 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 3.2581 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -2.8663 -2.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -4.4149 -1.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6411 0.2943 -2.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 -3.0213 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 1.1171 3.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 -1.8327 2.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 1.5480 -2.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 0.4693 2.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0216 -0.9142 -2.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 3.2061 -0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 -1.0247 1.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1899 1.1454 -1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 0.4931 -0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8324 1.8914 -0.6128 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4572 2.7673 0.4571 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6881 1.8129 1.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6923 -1.7572 -0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3803 -2.9764 -0.9319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8784 -3.1394 -1.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7264 0.1991 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1254 -3.0774 0.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5512 -1.8533 0.9957 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7405 2.0540 2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -1.8559 2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 1.7556 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 1.8470 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -0.5997 2.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 1.1471 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -0.7124 2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 1.1467 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -1.8032 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 0.2732 2.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 2.1858 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 0.1073 -2.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 -1.9085 1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7471 0.1680 2.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 -0.9230 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 0.1069 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0555 2.1856 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 1.1460 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 -1.9367 -3.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 4.2289 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 2.2231 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 3.6304 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 1.8517 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -1.8715 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 -3.8821 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -2.3901 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 -0.7869 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 0.9140 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -3.9982 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.9377 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 1.9040 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 3.0648 3.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -1.0230 2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -2.7677 2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 3.7831 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -2.7589 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -5.1013 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5307 0.1242 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 -2.1922 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 1.2890 4.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 2.4415 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 0.5256 -2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -2.5882 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 1.1291 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 2.9928 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -0.6772 -2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9023 -2.7593 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 0.9435 2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0703 -0.2552 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5695 0.3464 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 -1.5458 -4.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -2.4741 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 -2.6648 -3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 3.8378 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 4.7728 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 4.9526 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 19 1 0 0 0 0 4 30 1 0 0 0 0 5 20 1 0 0 0 0 5 62 1 0 0 0 0 6 23 1 0 0 0 0 6 63 1 0 0 0 0 7 24 1 0 0 0 0 7 64 1 0 0 0 0 8 25 1 0 0 0 0 8 65 1 0 0 0 0 9 26 1 0 0 0 0 9 66 1 0 0 0 0 10 28 1 0 0 0 0 10 67 1 0 0 0 0 11 29 1 0 0 0 0 11 32 1 0 0 0 0 12 30 2 0 0 0 0 13 32 2 0 0 0 0 14 43 1 0 0 0 0 14 46 1 0 0 0 0 15 44 1 0 0 0 0 15 47 1 0 0 0 0 16 42 1 0 0 0 0 16 76 1 0 0 0 0 17 45 1 0 0 0 0 17 77 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 28 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 70 1 0 0 0 0 37 41 2 0 0 0 0 37 71 1 0 0 0 0 38 44 1 0 0 0 0 38 72 1 0 0 0 0 39 43 2 0 0 0 0 39 73 1 0 0 0 0 40 42 2 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 43 45 1 0 0 0 0 44 45 2 0 0 0 0 46 78 1 0 0 0 0 46 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 47 82 1 0 0 0 0 47 83 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate

4.2 InChl

InChI=1S/C30H36O17/c1-41-17-9-14(10-18(42-2)22(17)35)3-8-21(34)45-27-24(37)19(11-31)46-30(27,13-32)47-29-26(39)25(38)23(36)20(44-29)12-43-28(40)15-4-6-16(33)7-5-15/h3-10,19-20,23-27,29,31-33,35-39H,11-13H2,1-2H3/b8-3+/t19-,20-,23-,24-,25+,26-,27+,29-,30+/m1/s1

4.3 InChlKey

HBYKIOIUVMDUIK-GUJRDUPISA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O

4.5 lsomeric SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 10.4778 -4.9874 0 0
M  V30 2 O 9.49963 -4.77948 0 0
M  V30 3 C 9.19062 -3.82843 0 0
M  V30 4 C 8.21247 -3.62052 0 0
M  V30 5 C 7.90345 -2.66946 0 0
M  V30 6 C 8.57258 -1.92632 0 0
M  V30 7 C 9.55073 -2.13423 0 0
M  V30 8 C 9.85975 -3.08528 0 0
M  V30 9 O 10.8379 -3.2932 0 0
M  V30 10 O 10.2199 -1.39108 0 0
M  V30 11 C 11.198 -1.59899 0 0
M  V30 12 C 6.9253 -2.46155 0 0
M  V30 13 C 6.25617 -3.20469 0 0
M  V30 14 C 5.27803 -2.99678 0 0
M  V30 15 O 4.96901 -2.04573 0 0
M  V30 16 O 4.6089 -3.73993 0 0
M  V30 17 C 4.91791 -4.69098 0 0
M  V30 18 C 5.86897 -5 0 0
M  V30 19 C 5.86897 -6 0 0
M  V30 20 O 4.91791 -6.30902 0 0
M  V30 21 C 4.33013 -5.5 0 0
M  V30 22 C 3.4641 -5 0 0
M  V30 23 O 3.4641 -4 0 0
M  V30 24 O 3.4641 -6 0 0
M  V30 25 C 2.59808 -5.5 0 0
M  V30 26 C 1.73205 -6 0 0
M  V30 27 C 0.866025 -5.5 0 0
M  V30 28 C 0.866025 -4.5 0 0
M  V30 29 C 1.73205 -4 0 0
M  V30 30 O 2.59808 -4.5 0 0
M  V30 31 C 1.73205 -3 0 0
M  V30 32 O 0.866025 -2.5 0 0
M  V30 33 C 0.866025 -1.5 0 0
M  V30 34 O 1.73205 -1 0 0
M  V30 35 C 4.44089e-16 -1 0 0
M  V30 36 C -0.866025 -1.5 0 0
M  V30 37 C -1.73205 -1 0 0
M  V30 38 C -1.73205 -1.52656e-15 0 0
M  V30 39 C -0.866025 0.5 0 0
M  V30 40 C 0 -0 0 0
M  V30 41 O -2.59808 0.5 0 0
M  V30 42 O 3.88578e-16 -4 0 0
M  V30 43 O -7.77156e-16 -6 0 0
M  V30 44 O 1.73205 -7 0 0
M  V30 45 C 6.67799 -6.58779 0 0
M  V30 46 O 7.59153 -6.18105 0 0
M  V30 47 O 6.67799 -4.41221 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 2 5 6
M  V30 7 1 5 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 14 16
M  V30 17 1 16 17
M  V30 18 1 17 21
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 18 47
M  V30 22 1 19 20
M  V30 23 1 19 45
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 21 24
M  V30 27 1 22 23
M  V30 28 1 24 25
M  V30 29 1 25 30
M  V30 30 1 25 26
M  V30 31 1 26 27
M  V30 32 1 26 44
M  V30 33 1 27 28
M  V30 34 1 27 43
M  V30 35 1 28 29
M  V30 36 1 28 42
M  V30 37 1 29 30
M  V30 38 1 29 31
M  V30 39 1 31 32
M  V30 40 1 32 33
M  V30 41 2 33 34
M  V30 42 1 33 35
M  V30 43 1 35 40
M  V30 44 2 35 36
M  V30 45 1 36 37
M  V30 46 2 37 38
M  V30 47 1 38 39
M  V30 48 1 38 41
M  V30 49 2 39 40
M  V30 50 1 45 46
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
远志	Thinleaf Milkwort Equivalent plant: Polygala sibir	Polygala tenuifolia

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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