CAS号:98891-41-9-土槿皮乙酸苷 - Pseudolaric acid B-O-beta-D-glucopyranoside-科华智慧

1. 主信息

英文名:	Pseudolaric acid B-O-beta-D-glucopyranoside
中文名:	土槿皮乙酸苷
CAS编号:	98891-41-9
化学分子式：	C₂₉H₃₈O₁₃
化学分子量：	594.6 g/mol
SMILES：	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)OC4C(C(C(C(O4)CO)O)O)O
来源：	金钱松
结构类型：	二萜类
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≥95%	512	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 80 83 0 1 0 0 0 0 0999 V2000 -2.0654 0.4928 0.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -1.8099 -1.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 2.3812 -0.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 -3.4466 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6861 1.6277 0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0953 3.1882 1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 0.7731 -0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8526 -0.4293 0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -1.2859 -1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 2.3595 -1.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5489 2.5164 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4923 -0.1292 0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5513 -2.9045 1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 -0.9736 -0.3063 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7194 0.2889 -1.0393 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8407 -1.6917 -0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7693 -0.2642 -2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -1.6333 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 -0.9510 0.8246 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0141 -0.7177 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 1.1343 -1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8544 1.1538 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4271 -0.1609 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 -1.3917 2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8359 1.7869 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 -1.2120 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5029 1.2424 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3443 -3.0187 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 -0.2494 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4405 2.1522 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1718 -3.7767 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 -0.5191 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 0.3869 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7172 2.4041 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 1.8644 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 -0.1639 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 0.3827 -0.4023 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3034 1.6525 -0.4665 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7962 1.3232 -0.4833 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1550 0.3241 0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2054 -0.8759 0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4695 -1.8297 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 -2.7475 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -0.3861 -3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 0.3871 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -1.7926 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 -2.4197 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4941 0.0143 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 -1.5993 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 1.9371 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 0.5359 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0186 -0.8175 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9217 -0.1970 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.9092 2.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -2.4766 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 -1.1040 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0440 2.8252 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -2.2486 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 0.7873 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0888 -3.2233 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4429 -4.7491 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5951 -3.9415 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 -1.5676 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6670 1.8815 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7848 3.3891 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5259 2.5014 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 2.2219 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 2.1382 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 2.4058 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 -0.1809 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 2.3154 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1038 0.9488 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1161 0.8217 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3110 -1.4429 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4861 -2.2329 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3110 -1.3284 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 1.7876 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2846 2.8835 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5343 -0.5845 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7345 -3.4962 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 22 2 0 0 0 0 4 28 2 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 30 2 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 37 1 0 0 0 0 8 41 1 0 0 0 0 9 36 2 0 0 0 0 10 38 1 0 0 0 0 10 77 1 0 0 0 0 11 39 1 0 0 0 0 11 78 1 0 0 0 0 12 40 1 0 0 0 0 12 79 1 0 0 0 0 13 42 1 0 0 0 0 13 80 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 42 1 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1R,7S,8S,9R)-7-acetyloxy-9-methyl-9-[(1E,3E)-4-methyl-5-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate

4.2 InChl

InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19+,20-,21+,22-,25+,27-,28-,29+/m1/s1

4.3 InChlKey

UUDZDKPKXAEKLA-YHLOYHKPSA-N

4.4 Canonical SMILES

CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.15919 -2.22546 0 0
M  V30 2 C 2.9791 -1.52063 0 0
M  V30 3 C 2.77865 -0.458154 0 0
M  V30 4 C 1.7583 -0.100504 0 0
M  V30 5 C 1.55785 0.961977 0 0
M  V30 6 C 0.476664 0.970497 0 0
M  V30 7 C 0.0153607 1.94837 0 0
M  V30 8 C -1.03696 2.19712 0 0
M  V30 9 C -1.88759 1.52958 0 0
M  V30 10 C -1.89597 0.448443 0 0
M  V30 11 C -0.685687 0.873757 0 0
M  V30 12 C -0.351919 0.448443 0 0
M  V30 13 C -0.351919 -0.191124 0 0
M  V30 14 C -0.804161 -0.643366 0 0
M  V30 15 C -1.44373 -0.643366 0 0
M  V30 16 C -1.89597 -0.191124 0 0
M  V30 17 C -0.395639 -1.62963 0 0
M  V30 18 O -1.0455 -2.47655 0 0
M  V30 19 O 0.662748 -1.76897 0 0
M  V30 20 C 1.07127 -2.75522 0 0
M  V30 21 O -0.175624 1.053 0 0
M  V30 22 C -0.368213 1.55818 0 0
M  V30 23 O -0.0270126 1.97755 0 0
M  V30 24 C -0.902002 1.64398 0 0
M  V30 25 C -1.05599 -0.232267 0 0
M  V30 26 O -1.28046 -1.1812 0 0
M  V30 27 O 0 -0 0 0
M  V30 28 C 0.906546 1.84575 0 0
M  V30 29 C 3.99946 -1.87829 0 0
M  V30 30 O 4.1999 -2.94077 0 0
M  V30 31 O 4.81937 -1.17345 0 0
M  V30 32 C 5.83973 -1.53111 0 0
M  V30 33 C 6.65964 -0.826275 0 0
M  V30 34 C 7.68 -1.18393 0 0
M  V30 35 C 7.88044 -2.24641 0 0
M  V30 36 C 7.06053 -2.95124 0 0
M  V30 37 O 6.04017 -2.59359 0 0
M  V30 38 C 7.26097 -4.01372 0 0
M  V30 39 O 8.28133 -4.37137 0 0
M  V30 40 O 8.9008 -2.60406 0 0
M  V30 41 O 8.49991 -0.479095 0 0
M  V30 42 O 6.4592 0.236205 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 29
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 6 27
M  V30 8 1 6 7
M  V30 9 1 6 28
M  V30 10 1 7 11
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 16
M  V30 15 1 10 11
M  V30 16 1 10 25
M  V30 17 1 11 12
M  V30 18 1 11 21
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 17
M  V30 23 1 15 16
M  V30 24 2 17 18
M  V30 25 1 17 19
M  V30 26 1 19 20
M  V30 27 1 21 22
M  V30 28 2 22 23
M  V30 29 1 22 24
M  V30 30 2 25 26
M  V30 31 1 25 27
M  V30 32 2 29 30
M  V30 33 1 29 31
M  V30 34 1 31 32
M  V30 35 1 32 37
M  V30 36 1 32 33
M  V30 37 1 33 34
M  V30 38 1 33 42
M  V30 39 1 34 35
M  V30 40 1 34 41
M  V30 41 1 35 36
M  V30 42 1 35 40
M  V30 43 1 36 37
M  V30 44 1 36 38
M  V30 45 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