CAS号:50-14-6-- - 9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3b,5Z,7E,22E)--科华智慧

1. 主信息

英文名:	9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3b,5Z,7E,22E)-
中文名:	-
CAS编号:	50-14-6
化学分子式：	C₂₈H₄₄O
化学分子量：	396.6 g/mol
SMILES：	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](CCC3=C)O)C
来源：	-
结构类型：	-
其它名称或标识：	Calciferols D2, Vitamin Ergocalciferol Ergocalciferols Vitamin D 2

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%	240	2-8℃	现货	-
科华智慧	1g	BR，98%	216	2-8℃	现货	-
科华智慧	5g	BR，98%	792	2-8℃	现货	-
科华智慧	25g	BR，98%	3040	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 73 75 0 1 0 0 0 0 0999 V2000 -4.4792 2.7202 -1.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 -1.5239 -0.1607 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0853 -1.2436 0.5094 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2230 -1.1406 1.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8557 0.0708 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 0.2040 1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 -3.0051 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 -1.1804 -0.4147 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6677 -1.3287 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 -0.6466 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 -3.2741 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -2.7467 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -2.5880 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -0.4065 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -0.3718 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 0.7190 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -0.5990 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 1.4964 0.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9222 0.3591 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 1.5791 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5872 1.7908 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5206 2.8796 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 0.1101 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1764 2.7987 -0.2884 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9342 1.0947 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6653 2.5444 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8468 0.1923 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4383 2.3933 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -0.8972 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 -2.0212 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -1.8409 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 0.0417 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 0.9586 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 0.4078 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 1.0399 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 -3.6480 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -3.3141 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -0.6691 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 0.3904 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 -1.0405 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5318 -0.6126 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -4.3538 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -2.8203 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -3.3865 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -2.9203 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 -3.2347 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 -2.5509 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -3.0675 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 -0.8024 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 0.5982 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 1.1152 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3121 -1.5876 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3563 0.9912 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0230 2.0839 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 1.9942 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 2.0122 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 3.4930 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2263 3.4188 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5834 2.7955 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0436 3.8173 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5192 0.9143 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0178 0.9462 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 3.2091 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2290 2.7729 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7448 0.2771 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1148 -0.3864 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1099 -0.3800 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1556 3.4429 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7091 1.9895 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3344 2.3786 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0740 -1.0470 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5971 -1.5931 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 2.9010 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 73 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 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 13 48 1 0 0 0 0 14 16 2 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 17 19 2 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 29 2 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

4.2 InChl

InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27?,28+/m0/s1

4.3 InChlKey

MECHNRXZTMCUDQ-UIDIZDHFSA-N

4.4 Canonical SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](CCC3=C)O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.7935 -2.55753 0 0
M  V30 2 C 6.77165 -2.34962 0 0
M  V30 3 C 7.44078 -3.09277 0 0
M  V30 4 C 7.08066 -1.39857 0 0
M  V30 5 C 8.05881 -1.19065 0 0
M  V30 6 C 6.41153 -0.65542 0 0
M  V30 7 C 6.72055 0.295636 0 0
M  V30 8 C 6.05142 1.03878 0 0
M  V30 9 C 6.36044 1.98984 0 0
M  V30 10 C 5.07327 0.830869 0 0
M  V30 11 C 4.66654 -0.0826761 0 0
M  V30 12 C 3.67201 0.0218524 0 0
M  V30 13 C 3.4641 1 0 0
M  V30 14 C 4.33013 1.5 0 0
M  V30 15 C 4.33013 2.5 0 0
M  V30 16 C 3.4641 3 0 0
M  V30 17 C 2.59808 2.5 0 0
M  V30 18 C 2.59808 1.5 0 0
M  V30 19 C 1.73205 1 0 0
M  V30 20 C 0.866025 1.5 0 0
M  V30 21 C 3.60822e-16 1 0 0
M  V30 22 C -0.866025 1.5 0 0
M  V30 23 C -1.73205 1 0 0
M  V30 24 C -1.73205 1.66533e-15 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 C 0 0 0 0
M  V30 27 C 0.866025 -0.5 0 0
M  V30 28 O -2.59808 1.5 0 0
M  V30 29 C 4.91791 2.30902 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 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 10 14
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 14 29
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 21 26
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 23 24
M  V30 28 1 23 28
M  V30 29 1 24 25
M  V30 30 1 25 26
M  V30 31 2 26 27
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