CAS号:50-14-6-- - 5,6-trans-Vitamin D2-科华智慧

1. 主信息

英文名:	5,6-trans-Vitamin D2
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]1CC[C@@H]\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 5.8601 -3.7198 0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 1.4204 0.0393 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1179 0.6763 0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2328 0.5551 0.7415 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7446 -0.8169 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -0.8822 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 2.8821 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 1.0179 -0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6285 1.0176 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 1.4028 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 3.2652 1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 2.5224 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 2.5065 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 0.1866 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 0.1957 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 -0.6717 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 0.6639 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 -1.5149 0.1271 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0235 -0.1584 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7395 -1.1937 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -1.6586 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 -2.9895 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 0.3225 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 -2.3052 0.5588 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4776 -0.3329 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3594 -1.8566 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1375 0.2799 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8884 -2.0677 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 1.2532 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 0.8885 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 0.6870 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -1.2671 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -1.3892 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 -1.5772 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -1.2414 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 3.0735 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 3.5819 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 0.8016 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 2.0291 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 1.7880 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 0.3960 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 3.0559 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 4.3478 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 2.8238 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 2.8665 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 2.8394 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7566 2.7064 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 3.1348 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7896 0.3015 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -0.8631 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0293 -0.7881 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 1.7333 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5244 -1.3042 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6276 -1.4016 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -2.0382 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -2.0526 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6937 -3.6392 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0035 -3.1680 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9838 -3.3074 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 -2.0484 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -0.0520 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 0.0323 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5743 -2.2482 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1185 -2.2957 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1020 0.4728 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2257 0.5617 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4056 0.9436 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9961 -1.9710 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8393 -1.7781 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7291 -3.1235 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6313 1.5794 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 1.7091 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0108 -3.9566 -0.4910 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,3aS,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-VLOQVYPSSA-N

4.4 Canonical SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\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