CAS号:55750-85-1-西红花苷III - beta-D-gentiobiosyl crocetin-科华智慧

1. 主信息

英文名:	beta-D-gentiobiosyl crocetin
中文名:	西红花苷III
CAS编号:	55750-85-1
化学分子式：	C₃₂H₄₄O₁₄
化学分子量：	652.7 g/mol
SMILES：	CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)O
来源：	-
结构类型：	-
其它名称或标识：	-

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	5mg	HPLC≥95%	2240	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 90 91 0 1 0 0 0 0 0999 V2000 -9.3929 -0.1561 -0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 1.2429 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0754 0.0970 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5964 4.2744 -0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7703 -2.6023 -0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 5.2176 -0.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0798 -4.2499 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5477 -3.0169 -0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 3.6849 0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 0.8934 0.5503 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7325 1.2017 -0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 -0.7918 1.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8891 -0.2471 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8062 -1.7343 -1.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7355 2.0748 0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4651 3.4263 -0.5961 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9621 -2.1166 -0.1163 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2316 4.0936 0.0123 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1495 -2.9683 -0.5654 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1456 -0.6525 -0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4765 -2.3202 -0.1701 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5101 -0.8498 -0.5936 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0487 3.1267 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8909 1.3370 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 1.7816 0.6665 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.7756 -0.1507 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 -0.3569 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 -1.1829 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -2.6402 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 -0.6578 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 -1.3578 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 -0.7403 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -1.3578 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -2.8383 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 -0.5709 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1278 -0.9603 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 -0.0881 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -0.4779 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6262 0.3081 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6050 1.7872 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -0.3098 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 0.3056 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3735 -0.3958 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6205 0.1100 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8855 1.5713 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8011 -0.7425 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9838 2.2014 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 3.2986 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8149 -2.2032 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 4.4940 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1119 -3.1545 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1046 -0.5583 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6218 -2.4093 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4690 -0.7533 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 2.9859 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6473 1.1471 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8113 1.9289 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 1.8924 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6758 -0.6170 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8304 -0.1604 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7424 4.3827 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8798 -2.5329 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 4.8918 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0932 -4.1166 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4356 -2.9322 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 3.8173 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5443 1.6280 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -3.1032 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.7914 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 -3.1827 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 0.4073 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 -2.4236 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 0.3312 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6735 -3.2400 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 -3.0629 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -3.3992 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 0.4893 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 -2.0000 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 0.9517 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6636 -1.5375 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0315 2.3517 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1843 2.0060 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6039 2.1896 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9142 -1.3778 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1895 1.3646 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2629 -1.4635 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0494 2.2147 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7320 1.9111 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1247 1.7574 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6915 -0.7842 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 61 1 0 0 0 0 5 17 1 0 0 0 0 5 62 1 0 0 0 0 6 18 1 0 0 0 0 6 63 1 0 0 0 0 7 19 1 0 0 0 0 7 64 1 0 0 0 0 8 21 1 0 0 0 0 8 65 1 0 0 0 0 9 23 1 0 0 0 0 9 66 1 0 0 0 0 10 25 1 0 0 0 0 10 27 1 0 0 0 0 11 26 1 0 0 0 0 11 67 1 0 0 0 0 12 27 2 0 0 0 0 13 46 1 0 0 0 0 13 90 1 0 0 0 0 14 46 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 31 32 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 36 1 0 0 0 0 35 77 1 0 0 0 0 36 37 2 0 0 0 0 36 78 1 0 0 0 0 37 38 1 0 0 0 0 37 79 1 0 0 0 0 38 39 2 0 0 0 0 38 80 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 41 42 2 0 0 0 0 41 84 1 0 0 0 0 42 43 1 0 0 0 0 42 85 1 0 0 0 0 43 44 2 0 0 0 0 43 86 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid

4.2 InChl

InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1

4.3 InChlKey

VULLCGFNYWDRHL-YJOFKXFJSA-N

4.4 Canonical SMILES

CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)O

4.5 lsomeric SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.2583 -2.5 0 0
M  V30 2 C 11.2583 -1.5 0 0
M  V30 3 C 12.1244 -1 0 0
M  V30 4 C 12.1244 1.96509e-14 0 0
M  V30 5 C 11.2583 0.5 0 0
M  V30 6 C 10.3923 1.57652e-14 0 0
M  V30 7 C 9.52628 0.5 0 0
M  V30 8 C 9.52628 1.5 0 0
M  V30 9 C 8.66025 1.18794e-14 0 0
M  V30 10 C 7.79423 0.5 0 0
M  V30 11 C 6.9282 7.10543e-15 0 0
M  V30 12 C 6.06218 0.5 0 0
M  V30 13 C 6.06218 1.5 0 0
M  V30 14 C 5.19615 3.21965e-15 0 0
M  V30 15 O 4.33013 0.5 0 0
M  V30 16 O 5.19615 -1 0 0
M  V30 17 C 4.33013 -1.5 0 0
M  V30 18 C 4.33013 -2.5 0 0
M  V30 19 C 3.4641 -3 0 0
M  V30 20 C 2.59808 -2.5 0 0
M  V30 21 C 2.59808 -1.5 0 0
M  V30 22 O 3.4641 -1 0 0
M  V30 23 C 1.73205 -1 0 0
M  V30 24 O 0.866025 -1.5 0 0
M  V30 25 C 2.49985e-15 -1 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 C -1.73205 -1 0 0
M  V30 28 C -1.73205 -3.33067e-16 0 0
M  V30 29 C -0.866025 0.5 0 0
M  V30 30 O -0 -0 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 O -1.73205 2 0 0
M  V30 33 O -2.59808 0.5 0 0
M  V30 34 O -2.59808 -1.5 0 0
M  V30 35 O -0.866025 -2.5 0 0
M  V30 36 O 1.73205 -3 0 0
M  V30 37 O 3.4641 -4 0 0
M  V30 38 O 5.19615 -3 0 0
M  V30 39 C 10.3923 -1 0 0
M  V30 40 C 9.52628 -1.5 0 0
M  V30 41 C 8.66025 -1 0 0
M  V30 42 C 7.79423 -1.5 0 0
M  V30 43 C 6.9282 -1 0 0
M  V30 44 C 7.79423 -2.5 0 0
M  V30 45 O 6.9282 -3 0 0
M  V30 46 O 8.66025 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 39
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 2 11 12
M  V30 13 1 12 13
M  V30 14 1 12 14
M  V30 15 2 14 15
M  V30 16 1 14 16
M  V30 17 1 16 17
M  V30 18 1 17 22
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 18 38
M  V30 22 1 19 20
M  V30 23 1 19 37
M  V30 24 1 20 21
M  V30 25 1 20 36
M  V30 26 1 21 22
M  V30 27 1 21 23
M  V30 28 1 23 24
M  V30 29 1 24 25
M  V30 30 1 25 30
M  V30 31 1 25 26
M  V30 32 1 26 27
M  V30 33 1 26 35
M  V30 34 1 27 28
M  V30 35 1 27 34
M  V30 36 1 28 29
M  V30 37 1 28 33
M  V30 38 1 29 30
M  V30 39 1 29 31
M  V30 40 1 31 32
M  V30 41 2 39 40
M  V30 42 1 40 41
M  V30 43 2 41 42
M  V30 44 1 42 43
M  V30 45 1 42 44
M  V30 46 2 44 45
M  V30 47 1 44 46
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
臧红花	Saffron Crocus Stigma	Crocus sativus

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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