CAS号:127-40-2-叶黄素(极不稳定)

1. 主信息

英文名:	Lutein
中文名:	叶黄素(极不稳定)
CAS编号:	127-40-2
化学分子式：	C₄₀H₅₆O₂
化学分子量：	568.9 g/mol
SMILES：	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C
来源：	-
结构类型：	其他萜类
其它名称或标识：	beta,epsilon-Carotene-3, 3'-Diol, (3R,3'R,6'S)- beta,epsilon-Carotene-3,3'-diol, (3S,3'R,6'S)- gamma Lutein Lutein Lutein F

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≥90%，鉴别	130	点击购买	-20℃	现货	-
科华智慧	100mg	HPLC≥90%，鉴别	480	点击购买	-20℃	现货	-
科华智慧	5g	HPLC≥80%	464	点击购买	-20℃	现货	-
科华智慧	25g	HPLC≥80%	1120	点击购买	-20℃	现货	-
科华智慧	100g	HPLC≥80%	2880	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 98 99 0 1 0 0 0 0 0999 V2000 14.2202 -2.1983 -0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0226 0.6331 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9752 0.1614 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 0.0269 0.0663 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1845 -1.2411 -1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7962 -2.2639 -0.8989 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6367 -1.0671 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4205 -0.0200 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2955 1.0766 -2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3384 0.8139 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8431 0.5990 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3903 -2.0845 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7374 0.0221 -0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8597 -0.1143 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6529 -0.2077 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1339 0.3016 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6418 0.0594 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5500 0.8840 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4806 -1.4322 -2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2820 -0.9491 2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6834 0.6429 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4437 -0.4271 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1694 0.0369 2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2430 0.4900 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9418 -1.2753 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -0.7536 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5287 -1.5910 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 1.4592 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2551 -3.0501 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5141 -0.7097 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 1.5169 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 -0.9543 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 2.5323 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 2.6308 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 -0.0728 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -0.3129 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 4.0287 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 1.6084 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 0.6894 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -1.7609 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 1.6717 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 0.6005 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2226 0.9805 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8159 -1.1562 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2148 -1.6270 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5121 -3.2684 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3653 0.6438 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0616 2.0576 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9504 1.2393 -3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8809 0.2843 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9869 0.8471 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2001 1.8451 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7867 1.6893 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3161 0.4604 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7437 -2.8395 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8782 -1.0556 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4008 -1.1254 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6599 -0.3229 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3400 1.3402 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5826 0.4280 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3635 1.8573 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0471 1.0687 -3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 -2.1280 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4785 -1.8602 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9422 -1.4049 -3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 -0.9957 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6445 0.0024 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7265 -1.7512 3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5758 -2.9126 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7703 0.0930 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9852 1.5480 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3394 -0.9475 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1223 0.3257 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7339 0.7691 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3935 0.4460 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5961 -1.8473 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 -0.8177 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 -0.7969 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0861 -1.6504 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 2.3145 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3644 -3.4103 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1386 -3.2353 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 -3.6797 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7613 0.3351 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 0.7070 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -1.9869 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 3.3626 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3535 0.9624 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 4.5050 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 4.0515 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 4.6549 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 0.6173 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 1.6922 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -2.3934 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -1.9479 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -2.1100 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 2.6392 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -0.3666 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 69 1 0 0 0 0 2 13 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 12 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 13 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 13 16 1 0 0 0 0 13 56 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 23 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 24 1 0 0 0 0 21 71 1 0 0 0 0 22 25 2 0 0 0 0 22 70 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 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 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 32 1 0 0 0 0 30 84 1 0 0 0 0 31 33 2 0 0 0 0 31 85 1 0 0 0 0 32 35 2 0 0 0 0 32 86 1 0 0 0 0 33 34 1 0 0 0 0 33 87 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 36 1 0 0 0 0 35 88 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 41 1 0 0 0 0 38 92 1 0 0 0 0 39 42 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 42 2 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1

4.3 InChlKey

KBPHJBAIARWVSC-RGZFRNHPSA-N

4.4 Canonical SMILES

CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C

4.5 lsomeric SMILES

CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 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 -3.80806e-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 -4.13558e-14 0 0
M  V30 8 O 19.9186 1.5 0 0
M  V30 9 C 16.8205 1.86603 0 0
M  V30 10 C 16.3205 1 0 0
M  V30 11 C 16.4545 -0.5 0 0
M  V30 12 C 15.5885 -3.43614e-14 0 0
M  V30 13 C 14.7224 -0.5 0 0
M  V30 14 C 13.8564 -3.06422e-14 0 0
M  V30 15 C 12.9904 -0.5 0 0
M  V30 16 C 12.1244 -2.64788e-14 0 0
M  V30 17 C 11.2583 -0.5 0 0
M  V30 18 C 10.3923 -2.27596e-14 0 0
M  V30 19 C 9.52628 -0.5 0 0
M  V30 20 C 8.66025 -1.90403e-14 0 0
M  V30 21 C 7.79423 -0.5 0 0
M  V30 22 C 6.9282 -1.53211e-14 0 0
M  V30 23 C 6.9282 1 0 0
M  V30 24 C 6.06218 -0.5 0 0
M  V30 25 C 5.19615 -1.07137e-14 0 0
M  V30 26 C 4.33013 -0.5 0 0
M  V30 27 C 3.4641 -5.66214e-15 0 0
M  V30 28 C 3.4641 1 0 0
M  V30 29 C 2.59808 -0.5 0 0
M  V30 30 C 1.73205 -2.83107e-15 0 0
M  V30 31 C 0.866025 -0.5 0 0
M  V30 32 C 0.866025 -1.5 0 0
M  V30 33 C 2.29802e-15 -2 0 0
M  V30 34 C -0.866025 -1.5 0 0
M  V30 35 C -0.866025 -0.5 0 0
M  V30 36 C 0 0 0 0
M  V30 37 C 0.5 0.866025 0 0
M  V30 38 C -0.5 0.866025 0 0
M  V30 39 O -1.73205 -2 0 0
M  V30 40 C 1.73205 -2 0 0
M  V30 41 C 11.2583 -1.5 0 0
M  V30 42 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 11
M  V30 6 1 4 5
M  V30 7 1 4 9
M  V30 8 1 4 10
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 2 11 12
M  V30 13 1 12 13
M  V30 14 2 13 14
M  V30 15 1 13 42
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 2 17 18
M  V30 20 1 17 41
M  V30 21 1 18 19
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 2 21 22
M  V30 25 1 22 23
M  V30 26 1 22 24
M  V30 27 2 24 25
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 27 28
M  V30 31 1 27 29
M  V30 32 2 29 30
M  V30 33 1 30 31
M  V30 34 1 31 36
M  V30 35 1 31 32
M  V30 36 2 32 33
M  V30 37 1 32 40
M  V30 38 1 33 34
M  V30 39 1 34 35
M  V30 40 1 34 39
M  V30 41 1 35 36
M  V30 42 1 36 37
M  V30 43 1 36 38
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
白果	Ginkgo seed	Semen Ginkgo
大菟丝子	Japanese Dodder Seed	Cuscuta japonica
稻草	Rice Straw	Oryza sativa
灯心草	pith of Common Rush	Medulla Junci
地骨皮	root - bark of Chinese Wolfberry	Cortex Lycii Radicis
丁香	Clove	Flos Caryophylli
翻白草	all-grass of discolor cinquefoil	Herba Potentillae Discoloris
番石榴皮	Guava Bark	Psidium guajava
凤梨	Pineapple	Ananas comosus
凤尾草	all - grass of Chinese Brake	Herba Pteridis multifidae

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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