CAS号:80508-81-2-蓝萼乙素 - Glaucocalyxin B-科华智慧

1. 主信息

英文名:	Glaucocalyxin B
中文名:	蓝萼乙素
CAS编号:	80508-81-2
化学分子式：	C₂₂H₃₀O₅
化学分子量：	374.5 g/mol
SMILES：	CC(=O)OC1C2CCC3C1(C(CC4C3(CCC(=O)C4(C)C)C)O)C(=O)C2=C
来源：	-
结构类型：	-
其它名称或标识：	glaucocalyxin B

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%	1200	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 57 60 0 1 0 0 0 0 0999 V2000 -2.6532 -1.3428 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -2.0731 -1.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 1.0412 -2.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 0.2556 -0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 -1.1387 2.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 0.1566 -0.6337 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1743 1.2572 -0.1791 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5031 0.6965 0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0926 -0.4211 -0.4381 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8046 -0.2446 0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1688 -0.9799 -1.4105 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0563 -1.5332 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 2.4327 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 1.0151 0.7332 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5296 -0.9507 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.8367 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 2.0869 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 0.8690 -1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 0.2105 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 1.3782 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 1.3796 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 0.2441 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -1.7194 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -1.9019 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 1.9775 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -1.6845 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3863 -2.8477 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 1.7215 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 0.0797 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -0.5158 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 -0.6057 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -2.3305 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -2.0316 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 3.1780 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 2.9670 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5707 0.8918 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 2.6302 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 2.3000 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 1.7450 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 3.0053 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -0.7609 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 0.1105 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 0.9219 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 1.0712 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 2.2226 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1437 -2.0062 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 -2.6459 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 -1.1028 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -2.7388 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -2.3293 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 -1.4059 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 -2.4920 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 2.3029 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 2.1586 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 -3.7059 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9302 -2.5721 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -3.1206 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 52 1 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,2R,4S,9R,10S,13S,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

4.2 InChl

InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1

4.3 InChlKey

LSUXOKVMORWDLT-KEXKRWMXSA-N

4.4 Canonical SMILES

CC(=O)OC1C2CCC3C1(C(CC4C3(CCC(=O)C4(C)C)C)O)C(=O)C2=C

4.5 lsomeric SMILES

CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@@H](C[C@H]4[C@]3(CCC(=O)C4(C)C)C)O)C(=O)C2=C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.0125973 1.57584 0 0
M  V30 2 C 0.454706 1.71212 0 0
M  V30 3 O 0.557739 2.16314 0 0
M  V30 4 O 0.793781 1.39738 0 0
M  V30 5 C 0.690748 0.946367 0 0
M  V30 6 C -0.401199 0.833664 0 0
M  V30 7 C 0.0003577 1.66715 0 0
M  V30 8 C 0.902418 1.87293 0 0
M  V30 9 C 1.62564 1.29586 0 0
M  V30 10 C 1.62564 0.37064 0 0
M  V30 11 C 2.42691 -0.0919709 0 0
M  V30 12 C 3.22817 0.37064 0 0
M  V30 13 C 3.22817 1.29586 0 0
M  V30 14 C 2.42691 1.75847 0 0
M  V30 15 C 2.42691 2.68369 0 0
M  V30 16 C 3.22817 3.1463 0 0
M  V30 17 C 4.02944 2.68369 0 0
M  V30 18 O 4.82055 3.14044 0 0
M  V30 19 C 4.02944 1.75847 0 0
M  V30 20 C 4.94293 1.75847 0 0
M  V30 21 C 4.48618 0.967361 0 0
M  V30 22 C 1.6358 2.21522 0 0
M  V30 23 O 2.42691 -1.00547 0 0
M  V30 24 C 0.902034 -0.206066 0 0
M  V30 25 O 1.09528 -1.05369 0 0
M  V30 26 C -0 -0 0 0
M  V30 27 C -0.542203 -0.679582 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 4
M  V30 4 1 4 5
M  V30 5 1 5 10
M  V30 6 1 5 6
M  V30 7 1 6 26
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 14
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 10 24
M  V30 15 1 11 12
M  V30 16 1 11 23
M  V30 17 1 12 13
M  V30 18 1 13 19
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 22
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 2 17 18
M  V30 25 1 17 19
M  V30 26 1 19 20
M  V30 27 1 19 21
M  V30 28 2 24 25
M  V30 29 1 24 26
M  V30 30 2 26 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
蓝萼香茶菜	Bluesepal Rabdosia	Isodon japonica var. glaucocalyx

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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