CAS号:58822-47-2-断氧化马钱子苷 - Secoxyloganin-科华智慧

1. 主信息

英文名:	Secoxyloganin
中文名:	断氧化马钱子苷
CAS编号:	58822-47-2
化学分子式：	C₁₇H₂₄O₁₁
化学分子量：	404.4 g/mol
SMILES：	COC(=O)C1=COC(C(C1CC(=O)O)C=C)OC2C(C(C(C(O2)CO)O)O)O
来源：	忍冬
结构类型：	单萜类
其它名称或标识：	secoxy-loganin secoxyloganin

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%	640	点击购买	2-8℃，充氮保存	现货	-
科华智慧	20mg	HPLC≥98%	1216	点击购买	2-8℃，充氮保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 52 53 0 1 0 0 0 0 0999 V2000 2.6869 0.8978 0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.1081 -0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 0.2113 1.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -2.3304 -1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.9749 -2.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 -0.5549 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 2.5651 1.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1399 -2.7713 0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 2.1745 -1.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 -2.0067 2.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 1.3677 -2.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -1.1148 -1.2057 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0095 -1.4370 -0.8774 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9080 -0.2691 -0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7723 -0.1811 -0.4555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9996 0.5887 0.6181 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4462 1.3146 -0.1222 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3650 0.0667 -0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0670 0.9027 0.4305 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1925 -0.8293 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 1.9058 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 0.4555 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 2.4182 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -0.6947 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 -1.9201 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 1.3524 -1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 3.6533 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 -3.8978 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -0.6050 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 -2.2120 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 -0.8662 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 0.4556 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -0.0031 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 1.7051 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 -0.5077 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 1.8139 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 1.7424 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 2.5630 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 0.9479 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4256 -0.4330 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 2.1977 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 -1.2973 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 -2.7985 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5927 -1.3147 -2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9039 -1.1092 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 3.4017 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 4.4044 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 3.9374 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0871 2.7796 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 -4.5102 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0497 -3.5626 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.5000 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 12 1 0 0 0 0 4 43 1 0 0 0 0 5 13 1 0 0 0 0 5 44 1 0 0 0 0 6 15 1 0 0 0 0 6 45 1 0 0 0 0 7 21 1 0 0 0 0 7 46 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 10 25 2 0 0 0 0 11 26 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid

4.2 InChl

InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1

4.3 InChlKey

MQLSOVRLZHTATK-PEYNGXJCSA-N

4.4 Canonical SMILES

COC(=O)C1=COC(C(C1CC(=O)O)C=C)OC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -2 0 0
M  V30 2 O 4.33013 -1.5 0 0
M  V30 3 C 4.33013 -0.5 0 0
M  V30 4 O 5.19615 1.46549e-14 0 0
M  V30 5 C 3.4641 9.54792e-15 0 0
M  V30 6 C 2.59808 -0.5 0 0
M  V30 7 O 1.73205 4.21885e-15 0 0
M  V30 8 C 1.73205 1 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 3.4641 1 0 0
M  V30 11 C 4.33013 1.5 0 0
M  V30 12 C 4.33013 2.5 0 0
M  V30 13 O 5.19615 3 0 0
M  V30 14 O 3.4641 3 0 0
M  V30 15 C 2.59808 2.5 0 0
M  V30 16 C 1.73205 3 0 0
M  V30 17 O 0.866025 1.5 0 0
M  V30 18 C -2.77556e-16 1 0 0
M  V30 19 C -0.866025 1.5 0 0
M  V30 20 C -1.73205 1 0 0
M  V30 21 C -1.73205 -7.77156e-16 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 O 0 0 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 O -1.73205 -2 0 0
M  V30 26 O -2.59808 -0.5 0 0
M  V30 27 O -2.59808 1.5 0 0
M  V30 28 O -0.866025 2.5 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 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 17
M  V30 11 1 9 10
M  V30 12 1 9 15
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 12 14
M  V30 17 2 15 16
M  V30 18 1 17 18
M  V30 19 1 18 23
M  V30 20 1 18 19
M  V30 21 1 19 20
M  V30 22 1 19 28
M  V30 23 1 20 21
M  V30 24 1 20 27
M  V30 25 1 21 22
M  V30 26 1 21 26
M  V30 27 1 22 23
M  V30 28 1 22 24
M  V30 29 1 24 25
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
鸡子木	Racemose Adina	Sinoadina racemosa [Syn. Adina racemosa ]
金银花	Honeysuckle Flower	Flos Lonicerae
马钱子	Nux Vomica	Semen Strychni
忍冬藤	Japanese Honeysuckle Vine	Lonicera japonica

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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