CAS号:16836-31-0-对映-贝壳杉-16β，17-二醇

1. 主信息

英文名:	Kauran-16,17-diol
中文名:	对映-贝壳杉-16β，17-二醇
CAS编号:	16836-31-0
化学分子式：	C₂₀H₃₄O₂
化学分子量：	306.5 g/mol
SMILES：	CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)C
来源：	-
结构类型：	-
其它名称或标识：	ent-kauran-16,17-diol kauran-16,17-diol kauran-16,17-diol, (16alpha)-isomer

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%	2240	点击购买	2-8℃	现货	-
科华智慧	1mg	98%	1200	点击购买	2-8℃	现货	-
科华智慧	10mg	98%	7840	点击购买	2-8℃	现货	-
科华智慧	50mg	98%	12000	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 56 59 0 1 0 0 0 0 0999 V2000 4.0830 -1.5798 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 0.1582 2.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 -0.4247 -0.8093 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3078 0.8366 -0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2708 0.8598 -0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7639 -0.6112 -0.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2426 0.0712 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 0.6400 -0.3871 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7269 -1.3183 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -1.2441 -1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 -0.7311 0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0228 2.1904 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -1.5877 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 2.1124 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -0.8184 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 1.7857 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 1.4510 -1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 0.2086 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 1.6431 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -0.6731 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -2.2298 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 -0.7387 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 0.7312 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -0.9171 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 0.7926 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 -0.7459 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 0.7709 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -1.2934 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 -2.3655 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 -2.1752 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 -0.7050 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 2.9904 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 2.4996 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 -1.6667 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 -2.5914 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 2.6538 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 2.6228 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 2.8362 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 1.5645 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 0.9485 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 1.4230 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 2.5094 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 -0.0410 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7702 0.1465 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 2.3034 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 1.9760 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 -0.2632 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 -1.6716 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -2.3910 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 -2.3646 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -3.0202 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 -1.4713 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2923 -0.9555 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 0.2463 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0632 -2.4584 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 0.1812 3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 55 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 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 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4R,9R,10R,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol

4.2 InChl

InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16-,18+,19-,20-/m0/s1

4.3 InChlKey

LCYWCTWYVKIBSA-ZYLYKIMZSA-N

4.4 Canonical SMILES

CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)C

4.5 lsomeric SMILES

C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@](C4)(CO)O)(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.72647 -2.04959 0 0
M  V30 2 C 3.15135 -1.31365 0 0
M  V30 3 C 3.90982 -0.875725 0 0
M  V30 4 C 3.9098 0.000100015 0 0
M  V30 5 C 3.15131 0.437997 0 0
M  V30 6 C 2.39283 6.83119e-05 0 0
M  V30 7 C 2.39285 -0.875757 0 0
M  V30 8 C 1.63437 -1.31369 0 0
M  V30 9 C 0.875875 -0.875789 0 0
M  V30 10 C 0.875857 3.66088e-05 0 0
M  V30 11 C 1.63433 0.437965 0 0
M  V30 12 C 1.6343 1.31382 0 0
M  V30 13 C 0.875784 1.75175 0 0
M  V30 14 C 0.117306 1.31382 0 0
M  V30 15 C 0.117343 0.437965 0 0
M  V30 16 C -0.320623 0.555308 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 C -0.961844 0.555301 0 0
M  V30 19 O -1.02886 -0.0824089 0 0
M  V30 20 O -0.742264 1.28558 0 0
M  V30 21 C 2.39281 0.849848 0 0
M  V30 22 C 3.57625 -2.04958 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 22
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 1 6 7
M  V30 10 1 6 21
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 17
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 1 16 17
M  V30 23 1 16 18
M  V30 24 1 16 20
M  V30 25 1 18 19
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