CAS号:34420-19-4-千金子二萜醇 - CID 6443057-科华智慧

1. 主信息

英文名:	CID 6443057
中文名:	千金子二萜醇
CAS编号:	34420-19-4
化学分子式：	C₂₀H₃₀O₄
化学分子量：	334.4 g/mol
SMILES：	CC1CC2(C(C1O)C(C(=C)CCC3C(C3(C)C)C=C(C2=O)C)O)O
来源：	合成化合物
结构类型：	-
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
科华智慧	20mg	HPLC≥98%	640	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 56 0 1 0 0 0 0 0999 V2000 1.8442 0.4274 -1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 -1.1331 0.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 -2.9629 0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 2.3901 0.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 0.4112 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 -0.5232 1.1087 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3957 0.8830 0.6121 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5698 -1.7565 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 0.9512 2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7892 0.1545 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 1.1556 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 -0.5259 0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5998 0.7342 -0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1944 -2.4357 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 -0.5060 1.0819 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2110 0.9868 1.2478 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8519 1.5362 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -1.8802 -0.3319 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8240 1.4594 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 -2.0518 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 1.5991 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 1.3342 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 1.8279 -2.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 -2.0755 -2.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -0.7396 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 1.5841 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 -1.5806 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 -2.4608 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 1.9052 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1739 0.2522 2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 1.1262 2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -0.5643 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3164 1.0826 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3893 -0.2401 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 1.1648 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -0.3584 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -3.5205 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 -2.2843 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.0259 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 1.4004 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 2.6179 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 1.3826 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -2.0006 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 1.0151 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.4169 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 0.8570 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 1.2548 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 2.1599 -3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 0.9731 -3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 2.6521 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -1.1964 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 -3.7928 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -1.8821 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -2.2988 -2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 15 1 0 0 0 0 2 51 1 0 0 0 0 3 18 1 0 0 0 0 3 52 1 0 0 0 0 4 21 2 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 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 19 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,3Z,5R,7S,11R,12R,13S,14S)-1,11,13-trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one

4.2 InChl

InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8-/t12-,13-,14+,15-,16-,17-,20+/m0/s1

4.3 InChlKey

SDBITTRHSROXCY-ZVOALYMASA-N

4.4 Canonical SMILES

CC1CC2(C(C1O)C(C(=C)CCC3C(C3(C)C)C=C(C2=O)C)O)O

4.5 lsomeric SMILES

C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(\C2=O)/C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.33262 0.419333 0 0
M  V30 2 C 2.37312 0.701065 0 0
M  V30 3 C 1.58122 0.0904175 0 0
M  V30 4 C 0.75575 0.654861 0 0
M  V30 5 C 1.03748 1.61435 0 0
M  V30 6 C 2.03707 1.64291 0 0
M  V30 7 O 2.60152 2.46838 0 0
M  V30 8 C 0.75575 2.57385 0 0
M  V30 9 C 4.64581e-16 3.22871 0 0
M  V30 10 C 0.415415 4.13834 0 0
M  V30 11 C -0.989821 3.37102 0 0
M  V30 12 C -1.89945 2.95561 0 0
M  V30 13 C -2.44009 2.11435 0 0
M  V30 14 C -2.44009 1.11435 0 0
M  V30 15 C -3.30612 1.61435 0 0
M  V30 16 C -4.17215 2.11435 0 0
M  V30 17 C -4.17215 1.11435 0 0
M  V30 18 C -1.89945 0.2731 0 0
M  V30 19 C -0.989821 -0.142315 0 0
M  V30 20 C -0 -0 0 0
M  V30 21 O 0.415415 -0.909632 0 0
M  V30 22 C -1.13214 -1.13214 0 0
M  V30 23 O 1.597 3.11449 0 0
M  V30 24 O -0.0483828 1.24931 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 20
M  V30 6 1 4 5
M  V30 7 1 4 24
M  V30 8 1 5 6
M  V30 9 1 5 8
M  V30 10 1 6 7
M  V30 11 1 8 9
M  V30 12 1 8 23
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 15
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 14 18
M  V30 21 1 15 16
M  V30 22 1 15 17
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 19 22
M  V30 26 2 20 21
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