CAS号:27876-94-4-西红花酸；番红花酸;藏红花酸

1. 主信息

英文名:	Crocetin
中文名:	西红花酸；番红花酸;藏红花酸
CAS编号:	27876-94-4
化学分子式：	C₂₀H₂₄O₄
化学分子量：	328.4 g/mol
SMILES：	CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O
来源：	番红花栀子日本柳杉
结构类型：	二萜类
其它名称或标识：	(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid crocetin crocetin sodium salt trans sodium crocetinate trans-sodium crocetinate

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%	144	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 48 47 0 0 0 0 0 0 0999 V2000 8.9186 -1.1992 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2152 2.2161 -0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0636 0.7058 -0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2923 0.1349 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 0.0864 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -1.8969 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -0.7335 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 -1.0547 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 -0.3171 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 -1.5642 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -0.4364 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 -1.3488 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 1.5128 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -3.3330 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 0.4593 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 -0.4020 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 0.0052 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5536 -0.1193 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6711 0.7307 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 1.0132 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7344 2.1749 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6046 2.2230 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0026 0.1047 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6610 1.0381 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -1.7578 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -0.0317 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3563 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 -2.3417 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 0.5589 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -2.3548 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 2.2064 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 1.7963 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 1.7162 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 -3.7623 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 -3.9389 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -3.4483 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 1.4943 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 0.3580 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 -1.0402 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 -0.9298 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3693 2.2832 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7670 2.6132 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1656 2.7787 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5374 2.1269 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7254 3.1037 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1008 2.4171 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8016 -1.5933 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1743 2.2513 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 47 1 0 0 0 0 2 24 1 0 0 0 0 2 48 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 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 15 2 0 0 0 0 9 27 1 0 0 0 0 10 16 2 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 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-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid

4.2 InChl

InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+

4.3 InChlKey

PANKHBYNKQNAHN-MQQNZMFNSA-N

4.4 Canonical SMILES

CC(=CC=CC=C(C)C=CC=C(C)C(=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(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 0.5 0 0
M  V30 2 C 2.59808 1.5 0 0
M  V30 3 C 3.4641 2 0 0
M  V30 4 C 3.4641 3 0 0
M  V30 5 C 2.59808 3.5 0 0
M  V30 6 C 1.73205 3 0 0
M  V30 7 C 0.866025 3.5 0 0
M  V30 8 C 0.866025 4.5 0 0
M  V30 9 C -2.04196e-15 3 0 0
M  V30 10 C -0.866025 3.5 0 0
M  V30 11 C -1.73205 3 0 0
M  V30 12 C -2.59808 3.5 0 0
M  V30 13 C -2.59808 4.5 0 0
M  V30 14 C -3.4641 3 0 0
M  V30 15 O -4.33013 3.5 0 0
M  V30 16 O -3.4641 2 0 0
M  V30 17 C 1.73205 2 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 C -2.54554e-15 2 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 C -1.73205 2 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 23 O -1.73205 -2.44249e-15 0 0
M  V30 24 O -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 17
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 2 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
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
重瓣栀子	Fructus Gardeniae	-
黄花地丁	Diluteyellow Crotalaria	Crotalaria albida
青风藤	Caulis Sinomenii	-
桑椹	Mulberry Fruit	Fructus Mori
生山栀	fruit of Cape Jasmine	Fructus Gardeniae
石榴皮	Pomegrate Rind	Pericarpium Grati
水蛭	Bigflower Cape Jasmine	Gardenia jasminoides var. grandiflora
水栀根	Radix Gardeniae Nakai	-
水栀叶	Bigflower Cape Jasmine Leaf	Gardenia jasminoides var. grandiflora
天竺黄	Chinese schinzostachyum Tabasheer	Concretio Silicea Bambusae

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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	参考文献
Myopia	disease	31394821

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