CAS号:119-13-1-(+)-δ-生育酚 - delta-Tocopherol-科华智慧

1. 主信息

英文名:	delta-Tocopherol
中文名:	(+)-δ-生育酚
CAS编号:	119-13-1
化学分子式：	C₂₇H₄₆O₂
化学分子量：	402.7 g/mol
SMILES：	CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)O
来源：	桑
结构类型：	其他酚类化合物
其它名称或标识：	delta-tocopherol

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	20mg	HPLC≥90%	480	点击购买	-20℃	现货	-
科华智慧	1g	90%	224	点击购买	-20℃	现货	-
科华智慧	5g	90%	800	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 75 76 0 1 0 0 0 0 0999 V2000 1.0839 1.3135 0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5147 -1.6051 1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.2539 -0.9399 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2681 2.4527 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 2.8118 0.3318 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2579 2.5491 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 1.7105 -2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 2.7806 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 1.4758 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 0.2645 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 1.3500 -1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4485 -2.3351 0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2045 -1.0580 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 3.5947 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 0.5778 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 0.6104 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 -2.4834 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 3.9952 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -2.5808 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 -3.5479 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 -2.6714 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -0.1190 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -0.1648 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -2.6874 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -0.8643 2.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -0.8843 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 -0.1246 2.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 -2.7197 -2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 -3.8946 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 1.5879 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 3.3327 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 2.9856 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 3.3650 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 1.6206 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 2.4289 -2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 0.7975 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 3.7383 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 2.0247 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 1.3024 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 1.5567 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 0.4284 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 0.1744 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 2.2543 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 0.7540 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4407 -2.2644 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 -1.1735 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 -0.9707 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 4.3676 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 3.5069 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 3.9510 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 -1.6598 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -3.3908 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 4.1378 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 4.9254 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 3.8338 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -3.4617 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 -1.7099 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 -3.6198 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5669 -4.4770 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 -3.4800 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -1.8137 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 -3.5664 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3728 -0.1814 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 -1.7759 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -1.4330 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 0.8936 2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -0.5462 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -0.7260 3.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 -1.8532 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 -2.6940 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 -3.6245 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 -3.9700 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -3.8079 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 -4.8304 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -1.5063 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 26 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 13 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 23 2 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 24 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 63 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

4.2 InChl

InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1

4.3 InChlKey

GZIFEOYASATJEH-VHFRWLAGSA-N

4.4 Canonical SMILES

CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)O

4.5 lsomeric SMILES

CC1=CC(=CC2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -3 0 0
M  V30 2 C -1.73205 -2 0 0
M  V30 3 C -2.59808 -1.5 0 0
M  V30 4 C -2.59808 -0.5 0 0
M  V30 5 C -1.73205 -6.66134e-16 0 0
M  V30 6 C -0.866025 -0.5 0 0
M  V30 7 C -0.866025 -1.5 0 0
M  V30 8 O -3.25096e-16 -2 0 0
M  V30 9 C 0.866025 -1.5 0 0
M  V30 10 C 0.866025 -0.5 0 0
M  V30 11 C 0 0 0 0
M  V30 12 C 1.36603 -2.36603 0 0
M  V30 13 C 1.86603 -1.5 0 0
M  V30 14 C 2.36603 -2.36603 0 0
M  V30 15 C 3.36603 -2.36603 0 0
M  V30 16 C 3.86603 -1.5 0 0
M  V30 17 C 4.86603 -1.5 0 0
M  V30 18 C 3.36603 -0.633975 0 0
M  V30 19 C 3.86603 0.232051 0 0
M  V30 20 C 3.36603 1.09808 0 0
M  V30 21 C 3.86603 1.9641 0 0
M  V30 22 C 4.86603 1.9641 0 0
M  V30 23 C 3.36603 2.83013 0 0
M  V30 24 C 3.86603 3.69615 0 0
M  V30 25 C 3.36603 4.56218 0 0
M  V30 26 C 3.86603 5.4282 0 0
M  V30 27 C 4.86603 5.4282 0 0
M  V30 28 C 3.36603 6.29423 0 0
M  V30 29 O -3.4641 -8.88178e-16 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 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 29
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 9 12
M  V30 14 1 9 13
M  V30 15 1 10 11
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 16 18
M  V30 21 1 18 19
M  V30 22 1 19 20
M  V30 23 1 20 21
M  V30 24 1 21 22
M  V30 25 1 21 23
M  V30 26 1 23 24
M  V30 27 1 24 25
M  V30 28 1 25 26
M  V30 29 1 26 27
M  V30 30 1 26 28
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
楮实子	Broussonetiae Fructus	-
桑叶	Mulberry Leaf	Folium Mori

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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