CAS号:113085-62-4-7-O-甲氧基迷迭香酚 - 7-O-Methylrosmanol-科华智慧

1. 主信息

英文名:	7-O-Methylrosmanol
中文名:	7-O-甲氧基迷迭香酚
CAS编号:	113085-62-4
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：	-
其它名称或标识：	7-beta-methoxyrosmanol 7-methoxyrosmanol 7alpha-methoxyrosmanol

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%	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 54 57 0 1 0 0 0 0 0999 V2000 -1.6668 0.7198 -1.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 2.8391 0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -1.4991 -2.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -2.9281 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -2.4165 0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 0.4444 0.4542 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1552 -0.7857 -0.1274 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4304 0.2977 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 1.4566 -0.6284 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6435 -2.1189 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 -1.0472 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 -0.5717 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 -2.2305 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 1.8941 -0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4778 -0.6206 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 0.7340 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 0.4028 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 1.4345 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 -1.6221 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 0.9589 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -0.0955 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 -1.3831 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 0.1742 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 4.1205 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9742 1.1346 1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 0.7074 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4373 0.7208 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 2.3067 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -2.2711 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 -2.9597 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7825 -1.1872 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 -1.0426 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 2.3339 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 -2.3159 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -3.1575 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 1.3860 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 -0.3527 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 0.2663 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 2.4197 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9420 1.3537 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 1.4036 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.9678 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -0.7555 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 4.8294 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 4.1441 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 4.4520 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -3.4997 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 -3.1251 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 2.1357 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0617 1.2373 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 0.7574 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 1.6911 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 0.0231 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2621 0.8053 -1.0707 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,8S,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-/m0/s1

4.3 InChlKey

XNPVHIQPSAZTLC-NYUBLWNDSA-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