CAS号:67-97-0-维生素D3 - Cholecalciferol-科华智慧

1. 主信息

英文名:	Cholecalciferol
中文名:	维生素D3
CAS编号:	67-97-0
化学分子式：	C₂₇H₄₄O
化学分子量：	384.6 g/mol
SMILES：	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
来源：	白刺槐
结构类型：	二萜类
其它名称或标识：	(3 beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol Calciol Cholecalciferol Cholecalciferols Vitamin D 3

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≥99%	80	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥99%	960	点击购买	2-8℃	现货	-
科华智慧	1g	≥10万IU/g(含辅料)	33	点击购买	2-8℃	现货	-
科华智慧	5g	≥10万IU/g(含辅料)	112	点击购买	2-8℃	现货	-
科华智慧	25g	≥10万IU/g(含辅料)	336	点击购买	2-8℃	现货	-
科华智慧	100g	≥10万IU/g(含辅料)	784	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 72 74 0 1 0 0 0 0 0999 V2000 -6.6365 -0.6900 -2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 1.2867 0.2961 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4804 0.4095 0.5543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2181 0.1800 -0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9307 -0.8174 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -0.9016 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 2.2852 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 1.0789 1.2749 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1547 0.7401 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 2.0650 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 2.3379 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 2.0457 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1405 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 2.3316 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 0.1554 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -0.4595 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -1.4392 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 0.7067 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -1.9863 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7457 0.1218 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0970 0.7066 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7443 -0.8761 -1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 -2.8353 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 -1.1345 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0565 -0.3335 -0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7286 -2.1737 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1213 -1.5944 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 -1.3497 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 0.0562 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 -0.2659 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -1.7295 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -0.7215 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 -1.8959 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -0.7183 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 2.0329 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 3.3008 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 1.3901 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 2.5726 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 1.4121 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 2.8425 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 1.6047 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 3.3180 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 2.8732 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 2.0291 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 -0.6812 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6488 0.6833 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 3.1612 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 2.7014 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 2.1368 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -0.8114 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 0.3615 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 -0.9869 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -2.2734 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3673 -0.9309 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 1.6448 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 -2.6294 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9852 1.5337 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5366 1.1241 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -0.2890 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3257 -1.3074 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4027 -0.1962 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -2.2348 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -3.3532 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 -3.5994 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0579 0.1002 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3097 -2.5855 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -3.0191 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7294 -2.3585 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6060 -1.3570 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1165 -2.2969 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -0.5914 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 -0.9711 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 72 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 29 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 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 13 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 2 0 0 0 0 18 55 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 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)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

4.2 InChl

InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

4.3 InChlKey

QYSXJUFSXHHAJI-YRZJJWOYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C[C@H](CCCC(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 28 30 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 6.41153 -0.65542 0 0
M  V30 6 C 6.72055 0.295636 0 0
M  V30 7 C 6.05142 1.03878 0 0
M  V30 8 C 6.36044 1.98984 0 0
M  V30 9 C 5.07327 0.830869 0 0
M  V30 10 C 4.66654 -0.0826761 0 0
M  V30 11 C 3.67201 0.0218524 0 0
M  V30 12 C 3.4641 1 0 0
M  V30 13 C 4.33013 1.5 0 0
M  V30 14 C 4.33013 2.5 0 0
M  V30 15 C 3.4641 3 0 0
M  V30 16 C 2.59808 2.5 0 0
M  V30 17 C 2.59808 1.5 0 0
M  V30 18 C 1.73205 1 0 0
M  V30 19 C 0.866025 1.5 0 0
M  V30 20 C 3.41394e-15 1 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 C -1.73205 1 0 0
M  V30 23 C -1.73205 8.43769e-15 0 0
M  V30 24 C -0.866025 -0.5 0 0
M  V30 25 C 0 0 0 0
M  V30 26 C 0.866025 -0.5 0 0
M  V30 27 O -2.59808 1.5 0 0
M  V30 28 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 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 13
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 17
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 13 28
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 2 19 20
M  V30 23 1 20 25
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 22 27
M  V30 28 1 23 24
M  V30 29 1 24 25
M  V30 30 2 25 26
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
麦芽	Germited Barley	Fructus Hordei Germitus

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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