CAS号:110187-23-0-雷酚萜醇 - Triptonoterpenol-科华智慧

1. 主信息

英文名:	Triptonoterpenol
中文名:	雷酚萜醇
CAS编号:	110187-23-0
化学分子式：	C₂₁H₃₀O₄
化学分子量：	346.5 g/mol
SMILES：	CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC(=O)C3(C)CO)C)O
来源：	-
结构类型：	-
其它名称或标识：	triptonoterpenol

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 55 57 0 1 0 0 0 0 0999 V2000 -4.7038 0.7280 1.6435 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 -0.7563 -0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 2.9137 -0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 -2.1557 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -0.6345 0.0804 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0145 0.6852 -0.3833 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3035 -0.6045 0.1702 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5582 1.8382 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 -1.8341 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 0.5041 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 1.9761 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 0.6936 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -2.0442 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 1.0482 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -0.7786 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 -0.7172 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 -1.7874 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 1.6187 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 -0.9140 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 0.2021 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 1.4691 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 0.0597 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 0.5770 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 0.7217 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -2.8088 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 -0.7815 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 2.8164 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 1.6869 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -1.6897 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -2.7607 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 2.2673 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 2.7637 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -2.6983 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -2.5754 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 1.9614 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 0.2692 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 1.2485 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -1.6308 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 0.1363 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -1.7935 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 -1.7363 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -2.7548 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 2.3467 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8802 -0.8400 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 -0.9962 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 3.5234 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 0.3671 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 1.6582 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 0.0888 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2085 0.3383 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 1.8097 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6334 0.5121 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -3.8863 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 -2.6099 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 -2.4933 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 18 1 0 0 0 0 3 46 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,4aR,10aS)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

4.2 InChl

InChI=1S/C21H30O4/c1-12(2)14-10-15(23)18-13(19(14)25-5)6-7-16-20(18,3)9-8-17(24)21(16,4)11-22/h10,12,16,22-23H,6-9,11H2,1-5H3/t16-,20+,21-/m0/s1

4.3 InChlKey

XGRBHDJWRPUKMD-DQLDELGASA-N

4.4 Canonical SMILES

CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC(=O)C3(C)CO)C)O

4.5 lsomeric SMILES

CC(C)C1=CC(=C2C(=C1OC)CC[C@H]3[C@]2(CCC(=O)[C@@]3(C)CO)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 1.5 0 0
M  V30 2 C 5.19615 2 0 0
M  V30 3 C 5.19615 3 0 0
M  V30 4 C 4.33013 1.5 0 0
M  V30 5 C 4.33013 0.5 0 0
M  V30 6 C 3.4641 6.66134e-16 0 0
M  V30 7 C 2.59808 0.5 0 0
M  V30 8 C 2.59808 1.5 0 0
M  V30 9 C 3.4641 2 0 0
M  V30 10 O 3.4641 3 0 0
M  V30 11 C 4.33013 3.5 0 0
M  V30 12 C 1.73205 2 0 0
M  V30 13 C 0.866025 1.5 0 0
M  V30 14 C 0.866025 0.5 0 0
M  V30 15 C 1.73205 3.33067e-16 0 0
M  V30 16 C 1.73205 -1 0 0
M  V30 17 C 0.866025 -1.5 0 0
M  V30 18 C 4.44089e-16 -1 0 0
M  V30 19 O -0.866025 -1.5 0 0
M  V30 20 C -0 -0 0 0
M  V30 21 C -0.5 0.866025 0 0
M  V30 22 C -1 -1.05471e-15 0 0
M  V30 23 O -1.5 -0.866025 0 0
M  V30 24 C 2.59808 -0.5 0 0
M  V30 25 O 3.4641 -1 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 2 6 7
M  V30 8 1 6 25
M  V30 9 1 7 15
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 12
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 14 20
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 15 24
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 18 20
M  V30 25 1 20 21
M  V30 26 1 20 22
M  V30 27 1 22 23
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
火麻仁	Hemp Seed	Semen Canbis;Fructus Canbis
昆明山海棠	Glaucousback Threewingnut	Tripterygium hypoglaucum
雷公藤	root of common htreewingnut	radix tripterygii wilfordii

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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