CAS号:24703-38-6-7β-甲氧基迷迭香酚 - 7β-methoxyrosmanol-科华智慧

1. 主信息

英文名:	7β-methoxyrosmanol
中文名:	7β-甲氧基迷迭香酚
CAS编号:	24703-38-6
化学分子式：	C₂₁H₂₈O₅
化学分子量：	360.4 g/mol
SMILES：	CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)OC)O)O
来源：	-
结构类型：	N/A
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)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 54 57 0 1 0 0 0 0 0999 V2000 1.6648 1.2051 1.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 2.9360 0.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -0.7646 2.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 -2.9417 0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 -2.5396 0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 0.3032 -0.7335 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1850 -0.7276 0.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4472 0.1123 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 1.5702 0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6905 -2.1647 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -1.3711 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -0.5764 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 -2.3009 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 1.9253 -0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5069 -0.1557 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 0.7233 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 0.9973 -2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 0.4742 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -1.6618 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 0.8964 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -0.1980 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -1.4728 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 0.0187 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 4.2074 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 0.9107 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 0.5949 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 0.3010 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 2.4147 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 -2.8007 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -2.5910 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 -1.6393 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 -1.5342 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 2.2913 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 -3.3358 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 -2.1429 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 0.8156 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 0.7890 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 2.0612 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 1.5374 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 0.2992 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8846 -0.1112 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 1.8975 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 -0.9263 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 4.2576 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 4.4598 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 4.9550 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 -3.5220 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -2.3051 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2585 0.9781 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 0.4972 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7693 1.9298 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5887 -0.0427 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 0.6566 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5649 1.6017 -1.9113 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 24 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 47 1 0 0 0 0 5 22 1 0 0 0 0 5 48 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 27 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 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 16 20 2 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 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 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,8R,9S,10S)-3,4-dihydroxy-8-methoxy-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/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17-,18+,21+/m1/s1

4.3 InChlKey

XNPVHIQPSAZTLC-WIRSXHRWSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.49844 -0.443958 0 0
M  V30 2 C -4.66823 -0.932169 0 0
M  V30 3 C -4.67593 -1.89526 0 0
M  V30 4 C -3.83033 -0.457292 0 0
M  V30 5 C -3.82253 0.518172 0 0
M  V30 6 C -2.97385 0.999151 0 0
M  V30 7 C -2.13298 0.504667 0 0
M  V30 8 C -2.14077 -0.470796 0 0
M  V30 9 C -2.98945 -0.951776 0 0
M  V30 10 C -1.3829 -1.08497 0 0
M  V30 11 C -0.430235 -0.875429 0 0
M  V30 12 C -1.23453 -0.043181 0 0
M  V30 13 C -1.36564 1.10696 0 0
M  V30 14 C -1.98568 1.10696 0 0
M  V30 15 C -2.37227 0.622192 0 0
M  V30 16 C -2.2343 0.0176968 0 0
M  V30 17 C -1.67566 -0.251329 0 0
M  V30 18 C -1.67926 -1.15984 0 0
M  V30 19 C -0.857113 -0.64552 0 0
M  V30 20 C -0.416296 0.882251 0 0
M  V30 21 O 0.155799 1.58802 0 0
M  V30 22 O -0 -0 0 0
M  V30 23 O -1.60743 -2.03421 0 0
M  V30 24 C -2.48956 -2.45051 0 0
M  V30 25 O -2.96616 1.96224 0 0
M  V30 26 O -4.65274 1.00638 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 26
M  V30 8 2 6 7
M  V30 9 1 6 25
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 29 1 23 24
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