CAS号:59472-23-0-断氧化马钱苷酸 - Secologanoside-科华智慧

1. 主信息

英文名:	Secologanoside
中文名:	断氧化马钱苷酸
CAS编号:	59472-23-0
化学分子式：	C₁₆H₂₂O₁₁
化学分子量：	390.34 g/mol
SMILES：	C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=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	5mg	HPLC≥98%	2400	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	4320	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 49 50 0 1 0 0 0 0 0999 V2000 2.4771 0.9310 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 0.0066 -0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 0.0465 1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 -2.3272 -1.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -1.7595 -2.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -0.2776 0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 2.6518 1.9811 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 -2.5338 2.5585 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 1.6366 -1.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 -2.9596 0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 0.9753 -2.7023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 -1.0641 -1.2427 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9631 -1.2872 -0.9170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7833 -0.2841 -0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6343 0.0129 -0.4738 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8082 0.7085 0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6780 1.0501 -0.1247 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4985 -0.2648 -0.2562 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2669 0.7448 0.4167 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3965 2.0649 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -1.1474 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 0.0109 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 2.1035 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -0.9360 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -2.3079 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 0.9002 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 3.3055 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -0.5464 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 -2.0680 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 -0.9008 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 0.6709 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 0.0969 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 1.4555 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 -0.8100 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 1.6981 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 2.7443 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4103 1.9703 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 0.4643 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 -0.9137 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 1.8717 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 -1.5172 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -2.8033 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -1.8780 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 -0.8552 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 2.7262 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1819 4.0202 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 3.5984 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 -3.3058 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4382 2.2341 -2.3475 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 42 1 0 0 0 0 5 13 1 0 0 0 0 5 43 1 0 0 0 0 6 15 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 25 1 0 0 0 0 8 48 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 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 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 33 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/t6-,7+,9-,11-,12+,13-,15+,16+/m1/s1

4.3 InChlKey

RGTONEMDTVVDMY-GRTPNEQMSA-N

4.4 Canonical SMILES

C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -1.5 0 0
M  V30 2 C 3.4641 -1 0 0
M  V30 3 C 3.4641 -3.10862e-15 0 0
M  V30 4 C 4.33013 0.5 0 0
M  V30 5 C 4.33013 1.5 0 0
M  V30 6 C 3.4641 2 0 0
M  V30 7 O 2.59808 1.5 0 0
M  V30 8 C 2.59808 0.5 0 0
M  V30 9 O 1.73205 -1.77636e-15 0 0
M  V30 10 C 0.866025 0.5 0 0
M  V30 11 C 0.866025 1.5 0 0
M  V30 12 C 2.33147e-15 2 0 0
M  V30 13 C -0.866025 1.5 0 0
M  V30 14 C -0.866025 0.5 0 0
M  V30 15 O 0 0 0 0
M  V30 16 C -1.73205 1.11022e-15 0 0
M  V30 17 O -1.73205 -1 0 0
M  V30 18 O -1.73205 2 0 0
M  V30 19 O 2.66454e-15 3 0 0
M  V30 20 O 1.73205 2 0 0
M  V30 21 C 5.19615 2 0 0
M  V30 22 O 5.19615 3 0 0
M  V30 23 O 6.06218 1.5 0 0
M  V30 24 C 5.19615 -3.55271e-15 0 0
M  V30 25 C 5.19615 -1 0 0
M  V30 26 O 4.33013 -1.5 0 0
M  V30 27 O 6.06218 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 24
M  V30 7 2 5 6
M  V30 8 1 5 21
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 20
M  V30 17 1 12 13
M  V30 18 1 12 19
M  V30 19 1 13 14
M  V30 20 1 13 18
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 17
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 26 1 24 25
M  V30 27 2 25 26
M  V30 28 1 25 27
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
金银花	Honeysuckle Flower	Flos Lonicerae
台湾双蝴蝶	Taiwan Dualbutterfly Equivalent plant: Tripterospe	Tripterospermum taiwanense

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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