CAS号:472-61-7-虾青素 - Astaxanthin-科华智慧

1. 主信息

英文名:	Astaxanthin
中文名:	虾青素
CAS编号:	472-61-7
化学分子式：	C₄₀H₅₂O₄
化学分子量：	596.8 g/mol
SMILES：	CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
来源：	-
结构类型：	其他萜类
其它名称或标识：	astaxanthin astaxanthine E-astaxanthin

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%	480	点击购买	-20℃	现货	-
科华智慧	100mg	BR，90%	160	点击购买	-20℃	现货	-
科华智慧	250mg	BR，90%	280	点击购买	-20℃	现货	-
科华智慧	1g	BR，90%	760	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 96 97 0 1 0 0 0 0 0999 V2000 -15.2150 2.2071 -0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4443 -1.6082 -0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0998 2.8689 1.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4097 -2.4850 1.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8810 -0.6762 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8270 1.0225 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9145 0.4476 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9696 0.0106 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7313 -0.1745 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7357 0.4047 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3040 1.1609 0.1471 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4315 -0.6611 0.1315 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3861 -1.1165 -2.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5793 -1.8787 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2878 1.4120 -2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3996 2.2891 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8016 0.9522 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9217 -0.7101 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0702 1.7633 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2665 -1.3874 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5366 -1.0038 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4625 1.1076 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7262 1.5100 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9101 -1.3762 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2932 -0.4977 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2759 0.4788 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0457 -1.2620 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9589 1.1161 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1465 -2.7678 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 2.6271 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8212 -0.6928 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 0.4403 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5222 -1.3361 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 0.9717 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 -0.6748 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 0.1802 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -1.2633 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 0.6210 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -2.7682 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 2.1058 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 -0.4265 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 -0.2313 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -0.7780 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 0.0787 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8147 0.0529 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5056 1.1858 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6374 -0.7645 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8241 0.4959 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7810 0.4866 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8380 0.0573 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2295 -1.3756 -2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8196 -0.3164 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7402 -2.0002 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4720 -2.1792 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9226 -2.7545 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8920 -1.6496 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0996 1.7568 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8054 0.5589 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5551 2.2250 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2564 2.6799 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6570 3.0933 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7351 2.0917 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7013 -2.0762 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5188 2.1910 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1255 2.2552 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0785 0.7414 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1658 2.0055 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1877 -0.6783 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 -2.1775 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3989 -1.8258 2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5033 2.5899 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7713 -1.9609 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1389 0.5758 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -0.6042 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2118 -3.3164 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7612 -3.0754 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6223 -3.1398 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4326 3.0201 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4284 3.0091 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 3.0917 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7774 0.3969 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -0.6492 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 -2.4172 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 2.0435 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 0.4148 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.9005 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 0.6486 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -1.3001 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 -3.1911 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -3.1478 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -3.1754 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 2.5584 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 2.5760 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 2.4162 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -1.8364 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 1.1271 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 71 1 0 0 0 0 2 12 1 0 0 0 0 2 72 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 19 1 0 0 0 0 11 49 1 0 0 0 0 12 20 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 21 25 2 0 0 0 0 21 63 1 0 0 0 0 22 26 2 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 27 1 0 0 0 0 25 73 1 0 0 0 0 26 28 1 0 0 0 0 26 74 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 33 1 0 0 0 0 31 81 1 0 0 0 0 32 34 1 0 0 0 0 32 82 1 0 0 0 0 33 35 2 0 0 0 0 33 83 1 0 0 0 0 34 36 2 0 0 0 0 34 84 1 0 0 0 0 35 37 1 0 0 0 0 35 85 1 0 0 0 0 36 38 1 0 0 0 0 36 86 1 0 0 0 0 37 39 1 0 0 0 0 37 41 2 0 0 0 0 38 40 1 0 0 0 0 38 42 2 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 43 1 0 0 0 0 41 87 1 0 0 0 0 42 44 1 0 0 0 0 42 88 1 0 0 0 0 43 44 2 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

4.2 InChl

InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1

4.3 InChlKey

MQZIGYBFDRPAKN-UWFIBFSHSA-N

4.4 Canonical SMILES

CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C

4.5 lsomeric SMILES

CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 18.1865 -1.5 0 0
M  V30 2 C 18.1865 -0.5 0 0
M  V30 3 C 17.3205 1.35447e-14 0 0
M  V30 4 C 17.3205 1 0 0
M  V30 5 C 18.1865 1.5 0 0
M  V30 6 C 19.0526 1 0 0
M  V30 7 C 19.0526 1.54321e-14 0 0
M  V30 8 O 19.9186 -0.5 0 0
M  V30 9 O 19.9186 1.5 0 0
M  V30 10 C 16.8205 1.86603 0 0
M  V30 11 C 16.3205 1 0 0
M  V30 12 C 16.4545 -0.5 0 0
M  V30 13 C 15.5885 1.21014e-14 0 0
M  V30 14 C 14.7224 -0.5 0 0
M  V30 15 C 13.8564 1.06581e-14 0 0
M  V30 16 C 12.9904 -0.5 0 0
M  V30 17 C 12.1244 9.65894e-15 0 0
M  V30 18 C 11.2583 -0.5 0 0
M  V30 19 C 10.3923 8.21565e-15 0 0
M  V30 20 C 9.52628 -0.5 0 0
M  V30 21 C 8.66025 6.77236e-15 0 0
M  V30 22 C 7.79423 -0.5 0 0
M  V30 23 C 6.9282 5.32907e-15 0 0
M  V30 24 C 6.9282 1 0 0
M  V30 25 C 6.06218 -0.5 0 0
M  V30 26 C 5.19615 4.77396e-15 0 0
M  V30 27 C 4.33013 -0.5 0 0
M  V30 28 C 3.4641 4.66294e-15 0 0
M  V30 29 C 3.4641 1 0 0
M  V30 30 C 2.59808 -0.5 0 0
M  V30 31 C 1.73205 2.33147e-15 0 0
M  V30 32 C 0.866025 -0.5 0 0
M  V30 33 C 0.866025 -1.5 0 0
M  V30 34 C 8.2592e-15 -2 0 0
M  V30 35 O 1.23888e-14 -3 0 0
M  V30 36 C -0.866025 -1.5 0 0
M  V30 37 C -0.866025 -0.5 0 0
M  V30 38 C -0 -0 0 0
M  V30 39 C 0.5 0.866025 0 0
M  V30 40 C -0.5 0.866025 0 0
M  V30 41 O -1.73205 -2 0 0
M  V30 42 C 1.73205 -2 0 0
M  V30 43 C 11.2583 -1.5 0 0
M  V30 44 C 14.7224 -1.5 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 1 3 12
M  V30 6 1 4 5
M  V30 7 1 4 10
M  V30 8 1 4 11
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 6 9
M  V30 12 2 7 8
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 14 44
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 2 18 19
M  V30 21 1 18 43
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 21 22
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 1 23 25
M  V30 28 2 25 26
M  V30 29 1 26 27
M  V30 30 2 27 28
M  V30 31 1 28 29
M  V30 32 1 28 30
M  V30 33 2 30 31
M  V30 34 1 31 32
M  V30 35 1 32 38
M  V30 36 2 32 33
M  V30 37 1 33 34
M  V30 38 1 33 42
M  V30 39 2 34 35
M  V30 40 1 34 36
M  V30 41 1 36 37
M  V30 42 1 36 41
M  V30 43 1 37 38
M  V30 44 1 38 39
M  V30 45 1 38 40
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
海马	Sea-horse	Hippocampus
金鱼	Crucian Carp	Carassius auratus
鲤鱼皮	Carp Skin	Cyprinus carpio

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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