CAS号:50-14-6-维生素D2 - Ergocalciferol-科华智慧

1. 主信息

英文名:	Ergocalciferol
中文名:	维生素D2
CAS编号:	50-14-6
化学分子式：	C₂₈H₄₄O
化学分子量：	396.6 g/mol
SMILES：	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
来源：	蒙栎
结构类型：	二萜类
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	240	点击购买	2-8℃	现货	-
科华智慧	1g	BR，98%	216	点击购买	2-8℃	现货	-
科华智慧	5g	BR，98%	792	点击购买	2-8℃	现货	-
科华智慧	25g	BR，98%	3040	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 73 75 0 1 0 0 0 0 0999 V2000 -7.4382 0.1154 -1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 1.4100 0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0629 0.7278 -0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2912 0.6030 -0.6229 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7055 -0.7731 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -0.8505 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 2.9111 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 1.0137 0.2900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6831 1.0174 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 1.2457 1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 3.3269 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 2.5108 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 2.5125 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 0.2493 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 0.1652 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2432 -0.6673 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 0.5885 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -1.4432 -0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0489 -0.2642 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -1.1765 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 0.2193 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -2.9280 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9121 -1.7087 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5217 -0.4125 -0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9720 -2.3622 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3830 -1.9351 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1062 0.3086 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8688 -1.9847 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 -2.4195 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 1.0415 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 0.8381 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 -1.3052 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -1.2601 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -1.4734 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -1.3029 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 3.1858 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 3.5347 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 0.6964 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 1.8328 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 1.5867 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 0.2054 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 3.2195 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 4.3936 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 2.8506 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 2.7546 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 2.9416 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 2.6889 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 3.0735 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 0.4656 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -0.8742 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 -0.8851 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 1.6448 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4699 -1.1312 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6390 -1.4856 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6391 -0.0318 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4984 1.3113 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 -3.5161 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 -3.0771 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9987 -3.3433 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5120 -0.1487 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 -2.1027 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9058 -3.4557 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1002 -2.3485 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6181 -2.3606 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0797 0.4658 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1678 0.6895 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3793 0.9171 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9509 -1.7852 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8274 -1.7295 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7242 -3.0599 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 -3.4948 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -1.9772 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5317 -0.0003 -1.6663 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,3Z)-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-RKHKHRCZSA-N

4.4 Canonical SMILES

CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

4.5 lsomeric 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

4.6 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