CAS号:65725-11-3-山莴苣苦素 - Lactupicrin-科华智慧

1. 主信息

英文名:	Lactupicrin
中文名:	山莴苣苦素
CAS编号:	65725-11-3
化学分子式：	C₂₃H₂₂O₇
化学分子量：	410.4 g/mol
SMILES：	CC1=C2C(C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO
来源：	-
结构类型：	-
其它名称或标识：	intybin lactucopicrin lactucopicrin3,3a,4,5,9a,9b-hexahydro-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methyleneazuleno(4,5-b)furan-2,7-dione p-hydroxyphenylacetate hydrate

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℃,避光,干燥	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 55 0 1 0 0 0 0 0999 V2000 -3.7077 -1.7424 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -1.1983 -0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 3.8362 1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 -4.0204 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 0.0075 -2.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 0.0920 1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3069 1.0965 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 -0.6685 0.2948 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4376 -1.2675 -0.1154 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1510 0.6150 -0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2019 -0.4764 0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4015 1.8012 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 0.9045 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 1.9480 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5997 1.0304 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6532 -2.6426 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 2.7640 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0992 -2.9364 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7671 2.2195 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7174 0.2243 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 3.1172 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 -3.5162 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -0.6198 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 -1.0018 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -0.4414 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 0.8042 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4429 -1.1802 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 1.3228 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7137 -0.6615 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 0.5901 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 -0.4733 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -1.3919 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 0.5135 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 -0.3882 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 0.7942 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 1.3253 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 2.7376 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 0.7582 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8469 -0.7352 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 2.7579 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 3.8234 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 3.6717 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -3.3028 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -4.4746 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -0.6498 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 -0.6438 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -2.0960 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 1.3837 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 -2.1548 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4191 2.2986 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4190 -1.2421 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8090 0.4580 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 45 1 0 0 0 0 6 23 2 0 0 0 0 7 30 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

4.2 InChl

InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1

4.3 InChlKey

UMVSOHBRAQTGQI-XGARDCMYSA-N

4.4 Canonical SMILES

CC1=C2C(C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO

4.5 lsomeric SMILES

CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.95272 -0.36147 0 0
M  V30 2 C -1.65796 0.594103 0 0
M  V30 3 C -0.669131 0.743145 0 0
M  V30 4 C -0.169131 1.60917 0 0
M  V30 5 C -0.534472 2.54004 0 0
M  V30 6 C -1.49004 2.8348 0 0
M  V30 7 C -2.31628 2.27148 0 0
M  V30 8 C -2.39101 1.27428 0 0
M  V30 9 O -3.18231 2.77148 0 0
M  V30 10 C -4.04833 2.27148 0 0
M  V30 11 O -4.04833 1.27148 0 0
M  V30 12 C -4.91436 2.77148 0 0
M  V30 13 C -5.78038 2.27148 0 0
M  V30 14 C -6.64641 2.77148 0 0
M  V30 15 C -7.51244 2.27148 0 0
M  V30 16 C -7.51244 1.27148 0 0
M  V30 17 C -6.64641 0.771479 0 0
M  V30 18 C -5.78038 1.27148 0 0
M  V30 19 O -8.37846 0.771479 0 0
M  V30 20 C -1.505 3.83469 0 0
M  V30 21 C -2.32272 4.4103 0 0
M  V30 22 C -0.558676 4.1579 0 0
M  V30 23 O -0.263921 5.11347 0 0
M  V30 24 O 0.0411454 3.35776 0 0
M  V30 25 C 0.809017 1.40126 0 0
M  V30 26 C 0.913545 0.406737 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 O -0.207912 -0.978148 0 0
M  V30 29 C 1.55216 2.07039 0 0
M  V30 30 O 2.50322 1.76137 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 2 2 3
M  V30 4 1 3 27
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 25
M  V30 8 1 5 24
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 6 20
M  V30 12 1 7 8
M  V30 13 1 7 9
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 10 12
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 19
M  V30 24 2 17 18
M  V30 25 2 20 21
M  V30 26 1 20 22
M  V30 27 2 22 23
M  V30 28 1 22 24
M  V30 29 2 25 26
M  V30 30 1 25 29
M  V30 31 1 26 27
M  V30 32 2 27 28
M  V30 33 1 29 30
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