CAS号:5892-54-6-Dimethylcrocetin - Crocetin dimethyl ester-科华智慧

1. 主信息

英文名:	Crocetin dimethyl ester
中文名:	Dimethylcrocetin
CAS编号:	5892-54-6
化学分子式：	C₂₂H₂₈O₄
化学分子量：	356.5 g/mol
SMILES：	CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC)C=CC=C(C)C(=O)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	dimethylcrocetin

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	1mg	98%	1216	-20°C	现货	-
科华智慧	5mg	98%	3656	-20°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 54 53 0 0 0 0 0 0 0999 V2000 -9.2655 0.2685 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8847 1.1646 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2731 -2.0164 0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9421 -0.7211 -0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 1.8058 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -0.4878 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 0.9095 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 0.4000 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4797 1.5408 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0756 -0.0286 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 1.1351 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 0.1716 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 3.2357 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -1.9300 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 0.4151 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 -0.7610 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2169 -0.8941 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 -0.8721 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5201 0.1996 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 -0.2135 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6612 -2.1237 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8794 -2.3140 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6877 -0.9612 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9606 -0.1527 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6826 0.3004 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0742 1.9296 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 -0.1069 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 1.4199 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 2.3399 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 1.0180 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 2.1308 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 -0.8213 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 3.8120 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 3.7191 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 3.3235 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 -2.1392 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.2118 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -2.5976 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 -0.3691 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 -1.8058 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0417 1.0178 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 0.8310 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 -1.9895 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2898 -2.4115 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6397 -2.9581 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6853 -2.4091 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 -2.7665 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1494 -2.9040 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0128 1.3399 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9323 -0.0773 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1879 -0.2850 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 2.9607 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3362 1.9213 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8966 1.5355 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 15 2 0 0 0 0 9 29 1 0 0 0 0 10 16 2 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

dimethyl (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/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+

4.3 InChlKey

OXNHRKGZZFWUQZ-QORFUXSJSA-N

4.4 Canonical SMILES

CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC)C=CC=C(C)C(=O)OC

4.5 lsomeric SMILES

C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC)/C)/C)/C=C/C=C(/C(=O)OC)\C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 1.5 0 0
M  V30 2 C 2.59808 2.5 0 0
M  V30 3 C 3.4641 3 0 0
M  V30 4 C 3.4641 4 0 0
M  V30 5 C 2.59808 4.5 0 0
M  V30 6 C 1.73205 4 0 0
M  V30 7 C 0.866025 4.5 0 0
M  V30 8 C 0.866025 5.5 0 0
M  V30 9 C -5.09108e-15 4 0 0
M  V30 10 C -0.866025 4.5 0 0
M  V30 11 C -1.73205 4 0 0
M  V30 12 C -2.59808 4.5 0 0
M  V30 13 C -2.59808 5.5 0 0
M  V30 14 C -3.4641 4 0 0
M  V30 15 O -4.33013 4.5 0 0
M  V30 16 O -3.4641 3 0 0
M  V30 17 C -4.33013 2.5 0 0
M  V30 18 C 1.73205 3 0 0
M  V30 19 C 0.866025 2.5 0 0
M  V30 20 C -3.81831e-15 3 0 0
M  V30 21 C -0.866025 2.5 0 0
M  V30 22 C -1.73205 3 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 O -1.73205 1 0 0
M  V30 25 O -1.27277e-15 1 0 0
M  V30 26 C -0 -0 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 18
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 2 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 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
救必应	Ovateleaf Holly	Ilex rotunda
青风藤	Caulis Sinomenii	-
桑椹	Mulberry Fruit	Fructus Mori
天竺黄	Chinese schinzostachyum Tabasheer	Concretio Silicea Bambusae
西红花	Saffron	Stigma Croci
希莶	Common St Paulswort Equivalent plant: Siegesbeckia	Siegesbeckia orientalis
臧红花	Saffron Crocus Stigma	Crocus sativus
栀子	fruit of Cape Jasmine	Fructus Gardeniae

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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