CAS号:80225-53-2-迷迭香酚 - Rosmanol-科华智慧

1. 主信息

英文名:	Rosmanol
中文名:	迷迭香酚
CAS编号:	80225-53-2
化学分子式：	C₂₀H₂₆O₅
化学分子量：	346.4 g/mol
SMILES：	CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O
来源：	-
结构类型：	N/A
其它名称或标识：	(6beta,7alpha)-7,11,12-Trihydroxy-6,20-epoxyabieta-8(14),9(11),12-trien-20-one rosmanol

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%	1920	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 51 54 0 1 0 0 0 0 0999 V2000 -1.7973 0.9197 -1.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 3.0796 0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -1.2609 -2.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -2.5988 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.9003 0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 0.5511 0.4904 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1492 -0.6006 -0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4857 0.2813 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 1.6242 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5284 -1.9855 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -1.1032 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 -0.2778 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 -2.2151 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 2.1653 -0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5056 -0.4105 -1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 1.0684 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4038 0.3615 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 1.3491 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -1.2653 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 1.3933 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 0.3992 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -0.9270 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5318 0.7751 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 0.1245 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 0.4527 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 0.8274 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 2.4444 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 -2.1375 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 -2.7801 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 -1.3283 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 -1.0984 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -2.3041 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 -3.1743 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 2.6962 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4430 0.1410 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4038 1.3627 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 -0.3505 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 1.3284 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.3583 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 1.1805 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 2.4307 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 3.8014 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 1.8615 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -3.1047 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 -2.6556 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3655 0.5515 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 0.3119 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 -0.9567 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 -0.6206 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 0.8892 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 0.8761 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 16 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

4.2 InChl

InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1

4.3 InChlKey

LCAZOMIGFDQMNC-FORWCCJISA-N

4.4 Canonical SMILES

CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O

4.5 lsomeric SMILES

CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.68372 -1.89841 0 0
M  V30 2 C -4.676 -0.933721 0 0
M  V30 3 C -5.5076 -0.444697 0 0
M  V30 4 C -3.8367 -0.458053 0 0
M  V30 5 C -3.82889 0.519034 0 0
M  V30 6 C -2.9788 1.00081 0 0
M  V30 7 C -2.13653 0.505507 0 0
M  V30 8 C -2.14434 -0.47158 0 0
M  V30 9 C -2.99442 -0.95336 0 0
M  V30 10 C -1.3852 -1.08678 0 0
M  V30 11 C -0.430951 -0.876886 0 0
M  V30 12 C -1.23659 -0.0432529 0 0
M  V30 13 C -1.36791 1.1088 0 0
M  V30 14 C -1.98898 1.1088 0 0
M  V30 15 C -2.37622 0.623228 0 0
M  V30 16 C -2.23802 0.0177262 0 0
M  V30 17 C -1.67845 -0.251747 0 0
M  V30 18 C -1.68205 -1.16177 0 0
M  V30 19 C -0.858539 -0.646594 0 0
M  V30 20 C -0.416989 0.88372 0 0
M  V30 21 O 0.156058 1.59066 0 0
M  V30 22 O -0 -0 0 0
M  V30 23 O -1.59467 -1.97237 0 0
M  V30 24 O -2.97109 1.96551 0 0
M  V30 25 O -4.66048 1.00806 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 9
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 5 25
M  V30 8 2 6 7
M  V30 9 1 6 24
M  V30 10 1 7 13
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 10
M  V30 14 1 10 11
M  V30 15 1 10 23
M  V30 16 1 11 22
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 20
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 17 19
M  V30 27 2 20 21
M  V30 28 1 20 22
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
甘西鼠尾草	Przewalsk Sage	Salvia przewalskii

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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