CAS号:1361049-59-3-芍药新苷 - (+)-Lactiflorin-科华智慧

1. 主信息

英文名:	(+)-Lactiflorin
中文名:	芍药新苷
CAS编号:	1361049-59-3
化学分子式：	C₂₃H₂₆O₁₀
化学分子量：	462.4 g/mol
SMILES：	CC12C3(CC4C3(C(O1)CC4=O)COC(=O)C5=CC=CC=C5)OC6C(O2)C(C(C(O6)CO)O)O
来源：	-
结构类型：	-
其它名称或标识：	lactiflorin

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≥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 59 64 0 1 0 0 0 0 0999 V2000 3.7631 -0.5798 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 0.2665 -1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 1.4504 0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -1.5246 0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 -4.5565 -0.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 2.1322 -0.7417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 4.3416 0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 5.1628 1.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -1.4746 2.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 2.9174 -0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -1.4364 0.3842 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6362 -0.5513 -0.8605 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6412 -2.7100 -0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7618 -1.8379 -1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 -1.3335 1.0592 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8956 0.2837 -0.5885 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4913 -2.7508 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -1.4357 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -3.4936 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 0.6892 -1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 1.3645 -0.3011 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5029 2.2266 -0.2961 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3075 3.4441 0.6056 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0127 4.1791 0.2464 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1687 3.2046 0.1568 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9671 -1.5346 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 3.8825 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -1.6314 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 -2.2609 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -1.0892 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -2.3522 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -1.1803 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3577 -1.8119 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -3.3365 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -1.9599 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 -1.9801 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 -0.8068 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -3.2278 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 -2.7727 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 -0.5449 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 -2.3043 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -0.1715 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 1.1835 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 1.3885 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 0.9931 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 2.5705 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 3.1529 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 4.7079 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 2.7759 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 4.6064 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2824 4.2748 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 4.6962 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 4.7016 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 3.3685 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -2.6883 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 -0.5818 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 -2.8444 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1652 -0.7567 -2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2255 -1.8823 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 19 2 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 24 1 0 0 0 0 8 53 1 0 0 0 0 9 26 2 0 0 0 0 10 27 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 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 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,3S,5R,6S,7S,8R,10R,12R,15R,17R)-6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate

4.2 InChl

InChI=1S/C23H26O10/c1-21-23(33-20-18(32-21)17(27)16(26)14(9-24)30-20)8-12-13(25)7-15(31-21)22(12,23)10-29-19(28)11-5-3-2-4-6-11/h2-6,12,14-18,20,24,26-27H,7-10H2,1H3/t12-,14+,15+,16+,17-,18+,20-,21+,22-,23-/m0/s1

4.3 InChlKey

AGRYIZUKIKYUFX-DNITZUGTSA-N

4.4 Canonical SMILES

CC12C3(CC4C3(C(O1)CC4=O)COC(=O)C5=CC=CC=C5)OC6C(O2)C(C(C(O6)CO)O)O

4.5 lsomeric SMILES

C[C@@]12[C@]3(C[C@@H]4[C@]3([C@H](O1)CC4=O)COC(=O)C5=CC=CC=C5)O[C@H]6[C@H](O2)[C@H]([C@@H]([C@H](O6)CO)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.87946 -0.741172 0 0
M  V30 2 C 1.8881 -0.325297 0 0
M  V30 3 C 1.11265 1.11318e-17 0 0
M  V30 4 C 0 -0 0 0
M  V30 5 C -0.441141 1.1539 0 0
M  V30 6 C 0.687737 0.68034 0 0
M  V30 7 C 0.754739 -0.853197 0 0
M  V30 8 O 1.90624 -1.33625 0 0
M  V30 9 C -0.801571 -1.0478 0 0
M  V30 10 C -1.57218 0.278807 0 0
M  V30 11 O -2.62727 0.485033 0 0
M  V30 12 C 0.652724 1.48171 0 0
M  V30 13 O -0.116178 1.71019 0 0
M  V30 14 C -0.302754 2.49033 0 0
M  V30 15 O 0.279573 3.04197 0 0
M  V30 16 C -1.07166 2.71881 0 0
M  V30 17 C -1.65398 2.16717 0 0
M  V30 18 C -2.42289 2.39566 0 0
M  V30 19 C -2.60946 3.17579 0 0
M  V30 20 C -2.02713 3.72743 0 0
M  V30 21 C -1.9158 2.87603 0 0
M  V30 22 O 1.00665 0.8342 0 0
M  V30 23 C 1.67609 1.3431 0 0
M  V30 24 C 2.45153 1.01781 0 0
M  V30 25 O 2.55753 0.183606 0 0
M  V30 26 C 3.12096 1.52671 0 0
M  V30 27 C 3.01496 2.36091 0 0
M  V30 28 C 2.23952 2.68621 0 0
M  V30 29 O 1.57008 2.1773 0 0
M  V30 30 C 2.08432 3.90754 0 0
M  V30 31 O 3.06442 4.65262 0 0
M  V30 32 O 3.99506 3.10598 0 0
M  V30 33 O 4.25627 1.05045 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 1 2 25
M  V30 4 1 2 3
M  V30 5 1 3 6
M  V30 6 1 3 4
M  V30 7 1 3 22
M  V30 8 1 4 5
M  V30 9 1 5 10
M  V30 10 1 5 6
M  V30 11 1 6 7
M  V30 12 1 6 12
M  V30 13 1 7 8
M  V30 14 1 7 9
M  V30 15 1 9 10
M  V30 16 2 10 11
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 1 16 21
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 22 23
M  V30 28 1 23 29
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 24 26
M  V30 32 1 26 27
M  V30 33 1 26 33
M  V30 34 1 27 28
M  V30 35 1 27 32
M  V30 36 1 28 29
M  V30 37 1 28 30
M  V30 38 1 30 31
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