CAS号:57710-64-2-西红花苷IV - Dicrocin-科华智慧

1. 主信息

英文名:	Dicrocin
中文名:	西红花苷IV
CAS编号:	57710-64-2
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)CO)O)O)O)C=CC=C(C)C(=O)OC2C(C(C(C(O2)CO)O)O)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	2000	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 -11.5452 0.1364 -0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2236 -0.6097 0.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7283 3.0394 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8766 -0.8718 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0866 4.1004 0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4070 1.9652 0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3753 2.0564 1.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9891 2.7699 -0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4095 -0.3792 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7675 1.1381 -0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9182 -0.9894 -1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4462 -3.3494 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4246 -2.2727 1.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8758 -0.3608 -1.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5147 2.3507 -0.3364 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6066 -0.2904 0.7301 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4537 2.7404 0.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5173 1.0805 0.0594 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7702 0.8419 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5006 -1.2175 0.2203 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2157 1.8511 0.5754 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0952 1.6376 0.1259 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5968 0.3717 0.5229 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0688 0.5969 -0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.7389 0.4128 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4969 -2.5518 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4615 -1.6963 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7586 0.5613 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1911 -2.4047 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 1.2352 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3776 -3.8500 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 2.6747 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0221 -1.7369 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 0.4599 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7044 -2.2741 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 0.8667 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 -1.5313 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 0.0237 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9782 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 0.3469 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -1.0805 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -0.5382 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -3.4194 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 1.7634 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 -1.2956 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 -0.3232 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1914 2.6653 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5358 -0.1734 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8644 2.7079 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8711 1.0320 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1926 0.5311 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6225 -1.4246 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6269 2.1269 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8674 1.9896 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0194 0.0662 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1954 0.3929 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3317 0.6408 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7130 0.8986 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3108 -2.4047 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4419 -3.0872 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0310 2.7568 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9438 -0.9925 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7011 4.1589 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1080 2.0430 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8799 1.8173 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1881 2.4788 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5343 -1.2409 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4598 -4.1910 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6177 -4.4394 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4999 -4.2960 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2025 -3.9549 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8905 2.7568 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 3.1720 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 3.2415 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0244 -0.6909 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 -0.5811 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 -3.3192 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 1.8952 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 -0.4848 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 -1.0067 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 -0.0627 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.5541 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -3.6350 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 -4.0889 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 -3.6922 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 2.4653 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 1.9928 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 2.0091 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -2.2842 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 0.6558 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 61 1 0 0 0 0 4 16 1 0 0 0 0 4 62 1 0 0 0 0 5 17 1 0 0 0 0 5 63 1 0 0 0 0 6 18 1 0 0 0 0 6 64 1 0 0 0 0 7 21 1 0 0 0 0 7 65 1 0 0 0 0 8 22 1 0 0 0 0 8 66 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 11 25 1 0 0 0 0 11 67 1 0 0 0 0 12 26 1 0 0 0 0 12 68 1 0 0 0 0 13 27 2 0 0 0 0 14 28 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 19 25 1 0 0 0 0 19 51 1 0 0 0 0 20 26 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 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 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 33 2 0 0 0 0 30 32 1 0 0 0 0 30 34 2 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 35 1 0 0 0 0 33 75 1 0 0 0 0 34 36 1 0 0 0 0 34 76 1 0 0 0 0 35 37 2 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 78 1 0 0 0 0 37 39 1 0 0 0 0 37 79 1 0 0 0 0 38 40 1 0 0 0 0 38 80 1 0 0 0 0 39 41 2 0 0 0 0 39 43 1 0 0 0 0 40 42 2 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 41 81 1 0 0 0 0 42 46 1 0 0 0 0 42 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 45 46 2 0 0 0 0 45 89 1 0 0 0 0 46 90 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

4.2 InChl

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

QBZWPZHDUZGTLS-IIDMIUPYSA-N

4.4 Canonical SMILES

CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC=C(C)C(=O)OC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

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

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 -3.4641 -2 0 0
M  V30 2 C -3.4641 -3 0 0
M  V30 3 C -4.33013 -3.5 0 0
M  V30 4 C -4.33013 -4.5 0 0
M  V30 5 C -3.4641 -5 0 0
M  V30 6 C -2.59808 -4.5 0 0
M  V30 7 C -1.73205 -5 0 0
M  V30 8 C -1.73205 -6 0 0
M  V30 9 C -0.866025 -4.5 0 0
M  V30 10 C -2.18379e-15 -5 0 0
M  V30 11 C 0.866025 -4.5 0 0
M  V30 12 C 1.73205 -5 0 0
M  V30 13 C 1.73205 -6 0 0
M  V30 14 C 2.59808 -4.5 0 0
M  V30 15 O 3.4641 -5 0 0
M  V30 16 O 2.59808 -3.5 0 0
M  V30 17 C 3.4641 -3 0 0
M  V30 18 C 3.4641 -2 0 0
M  V30 19 C 4.33013 -1.5 0 0
M  V30 20 C 5.19615 -2 0 0
M  V30 21 C 5.19615 -3 0 0
M  V30 22 O 4.33013 -3.5 0 0
M  V30 23 C 6.06218 -3.5 0 0
M  V30 24 O 6.9282 -3 0 0
M  V30 25 O 6.06218 -1.5 0 0
M  V30 26 O 4.33013 -0.5 0 0
M  V30 27 O 2.59808 -1.5 0 0
M  V30 28 C -2.59808 -3.5 0 0
M  V30 29 C -1.73205 -3 0 0
M  V30 30 C -0.866025 -3.5 0 0
M  V30 31 C -1.48791e-15 -3 0 0
M  V30 32 C 0.866025 -3.5 0 0
M  V30 33 C -6.95882e-16 -2 0 0
M  V30 34 O 0.866025 -1.5 0 0
M  V30 35 O -0.866025 -1.5 0 0
M  V30 36 C -0.866025 -0.5 0 0
M  V30 37 C -1.73205 -1.05471e-15 0 0
M  V30 38 C -1.73205 1 0 0
M  V30 39 C -0.866025 1.5 0 0
M  V30 40 C -9.84327e-16 1 0 0
M  V30 41 O 0 -0 0 0
M  V30 42 C 0.866025 1.5 0 0
M  V30 43 O 1.73205 1 0 0
M  V30 44 O -0.866025 2.5 0 0
M  V30 45 O -2.59808 1.5 0 0
M  V30 46 O -2.59808 -0.5 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 28
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 27
M  V30 22 1 19 20
M  V30 23 1 19 26
M  V30 24 1 20 21
M  V30 25 1 20 25
M  V30 26 1 21 22
M  V30 27 1 21 23
M  V30 28 1 23 24
M  V30 29 2 28 29
M  V30 30 1 29 30
M  V30 31 2 30 31
M  V30 32 1 31 32
M  V30 33 1 31 33
M  V30 34 2 33 34
M  V30 35 1 33 35
M  V30 36 1 35 36
M  V30 37 1 36 41
M  V30 38 1 36 37
M  V30 39 1 37 38
M  V30 40 1 37 46
M  V30 41 1 38 39
M  V30 42 1 38 45
M  V30 43 1 39 40
M  V30 44 1 39 44
M  V30 45 1 40 41
M  V30 46 1 40 42
M  V30 47 1 42 43
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