CAS号:31512-06-8-人参黄酮苷 - Panasenoside-科华智慧

1. 主信息

英文名:	Panasenoside
中文名:	人参黄酮苷
CAS编号:	31512-06-8
化学分子式：	C₂₇H₃₀O₁₆
化学分子量：	610.5 g/mol
SMILES：	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
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	20mg	HPLC≥90%	1280	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 73 77 0 1 0 0 0 0 0999 V2000 -2.5054 -0.8347 0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -2.2680 0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -0.3203 -1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 -3.6312 1.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -0.3424 -0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 -4.6919 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0182 1.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8637 2.0381 -0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 1.1188 -3.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 -3.4096 1.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -1.0375 -3.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 2.0425 0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -1.4507 -1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -1.4272 -2.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 2.2410 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 4.1595 3.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -1.8654 0.6894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7504 -2.9695 1.7251 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5979 -3.9741 1.6986 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3344 -0.6588 -0.2493 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3288 0.4616 0.0552 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1426 -1.2563 0.8227 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7380 -3.2340 1.8263 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1591 0.8186 -1.1778 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2697 1.0179 -2.4051 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2994 -0.1544 -2.5689 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9337 -4.1737 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 0.0770 -3.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 0.2521 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 1.4017 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -0.4036 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7025 0.2743 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 2.1245 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 1.4675 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8162 -0.2647 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0371 2.1309 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 1.8409 2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 3.0926 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 0.4004 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 1.5958 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 2.5248 3.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 3.7766 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 3.4926 2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -2.3064 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 -2.5300 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 -4.7133 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 -1.6004 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 1.3501 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -0.7211 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -2.6977 2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 0.0555 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 1.9620 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 -1.0883 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 -4.9244 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -4.6764 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 0.9678 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 0.1773 -4.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 -2.9679 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 -4.0902 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6387 -0.2180 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.7323 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 1.4820 -4.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -4.0281 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.1220 -2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 3.0621 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 1.0971 3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 3.3240 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9127 -0.0123 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 2.2956 4.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 4.5285 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -1.8026 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2438 3.0489 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 3.8364 4.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 58 1 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 6 19 1 0 0 0 0 6 59 1 0 0 0 0 7 21 1 0 0 0 0 7 60 1 0 0 0 0 8 24 1 0 0 0 0 8 61 1 0 0 0 0 9 25 1 0 0 0 0 9 62 1 0 0 0 0 10 27 1 0 0 0 0 10 63 1 0 0 0 0 11 28 1 0 0 0 0 11 64 1 0 0 0 0 12 30 1 0 0 0 0 12 34 1 0 0 0 0 13 31 2 0 0 0 0 14 35 1 0 0 0 0 14 71 1 0 0 0 0 15 40 1 0 0 0 0 15 72 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 22 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 23 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 42 2 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 41 43 2 0 0 0 0 41 69 1 0 0 0 0 42 43 1 0 0 0 0 42 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1

4.3 InChlKey

LKZDFKLGDGSGEO-PABQPRPFSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -4 0 0
M  V30 2 C -0.866025 -4.5 0 0
M  V30 3 C -0.866025 -5.5 0 0
M  V30 4 C -1.73205 -6 0 0
M  V30 5 C -2.59808 -5.5 0 0
M  V30 6 C -2.59808 -4.5 0 0
M  V30 7 C -3.4641 -4 0 0
M  V30 8 C -3.4641 -3 0 0
M  V30 9 C -4.33013 -2.5 0 0
M  V30 10 O -4.33013 -1.5 0 0
M  V30 11 C -5.19615 -3 0 0
M  V30 12 C -6.06218 -2.5 0 0
M  V30 13 C -6.9282 -3 0 0
M  V30 14 C -6.9282 -4 0 0
M  V30 15 C -6.06218 -4.5 0 0
M  V30 16 C -5.19615 -4 0 0
M  V30 17 O -4.33013 -4.5 0 0
M  V30 18 O -7.79423 -4.5 0 0
M  V30 19 O -6.06218 -1.5 0 0
M  V30 20 O -2.59808 -2.5 0 0
M  V30 21 C -2.59808 -1.5 0 0
M  V30 22 C -1.73205 -1 0 0
M  V30 23 C -1.73205 -1.66533e-16 0 0
M  V30 24 C -2.59808 0.5 0 0
M  V30 25 C -3.4641 3.21965e-15 0 0
M  V30 26 O -3.4641 -1 0 0
M  V30 27 C -4.33013 0.5 0 0
M  V30 28 O -4.33013 1.5 0 0
M  V30 29 O -2.59808 1.5 0 0
M  V30 30 O -0.866025 0.5 0 0
M  V30 31 O -0.866025 -1.5 0 0
M  V30 32 C -1.44222e-15 -1 0 0
M  V30 33 C 0.866025 -1.5 0 0
M  V30 34 C 1.73205 -1 0 0
M  V30 35 C 1.73205 -2.498e-15 0 0
M  V30 36 C 0.866025 0.5 0 0
M  V30 37 O 0 -0 0 0
M  V30 38 C 0.866025 1.5 0 0
M  V30 39 O 1.73205 2 0 0
M  V30 40 O 2.59808 0.5 0 0
M  V30 41 O 2.59808 -1.5 0 0
M  V30 42 O 0.866025 -2.5 0 0
M  V30 43 O -4.65653e-15 -6 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 43
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 17
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 20
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 19
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 18
M  V30 22 2 15 16
M  V30 23 1 16 17
M  V30 24 1 20 21
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 31
M  V30 29 1 23 24
M  V30 30 1 23 30
M  V30 31 1 24 25
M  V30 32 1 24 29
M  V30 33 1 25 26
M  V30 34 1 25 27
M  V30 35 1 27 28
M  V30 36 1 31 32
M  V30 37 1 32 37
M  V30 38 1 32 33
M  V30 39 1 33 34
M  V30 40 1 33 42
M  V30 41 1 34 35
M  V30 42 1 34 41
M  V30 43 1 35 36
M  V30 44 1 35 40
M  V30 45 1 36 37
M  V30 46 1 36 38
M  V30 47 1 38 39
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