CAS号:138-55-6-苦番红花素；苦藏花素

1. 主信息

英文名:	Picrocrocin
中文名:	苦番红花素；苦藏花素
CAS编号:	138-55-6
化学分子式：	C₁₆H₂₆O₇
化学分子量：	330.37 g/mol
SMILES：	CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O
来源：	番红花
结构类型：	单萜类
其它名称或标识：	4-(beta-D-glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde picrocrocin

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	10mg	HPLC≥95%	1280	点击购买	2-8℃	现货	-
科华智慧	1mg	HPLC≥98%	1280	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	3712	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	720	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 49 50 0 1 0 0 0 0 0999 V2000 0.1062 0.2043 0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 1.0213 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -2.4336 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 -2.6618 1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 -0.6316 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 3.1732 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 -0.7767 1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 1.0676 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 0.8893 -0.8101 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8870 1.8121 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -0.1310 -1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -0.0703 -0.2170 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6888 -1.3502 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4585 -0.2028 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 -1.6362 0.2065 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0228 -0.3926 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7709 -0.7450 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 0.8197 -0.2815 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1986 2.0772 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 0.6981 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 2.0972 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 -1.9866 -2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -0.8414 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 1.5231 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 2.4093 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 2.5224 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 0.3580 -2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 -0.9353 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 -0.2250 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 -1.2864 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 -2.0198 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0911 -0.2073 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 0.6736 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 2.3011 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 3.0231 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 1.7163 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 -0.1583 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 0.4490 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 1.5380 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 2.3234 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 2.0307 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -1.7166 -3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -2.6699 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 -2.5612 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 -1.4011 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -2.2198 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 -2.8097 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 0.0515 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0975 3.9762 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 46 1 0 0 0 0 4 15 1 0 0 0 0 4 47 1 0 0 0 0 5 16 1 0 0 0 0 5 48 1 0 0 0 0 6 21 1 0 0 0 0 6 49 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde

4.2 InChl

InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1

4.3 InChlKey

WMHJCSAICLADIN-WYWSWGBSSA-N

4.4 Canonical SMILES

CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O

4.5 lsomeric SMILES

CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -8.88178e-16 0 0
M  V30 2 C 4.33013 -0.5 0 0
M  V30 3 C 4.33013 -1.5 0 0
M  V30 4 C 3.4641 -2 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 2.59808 -0.5 0 0
M  V30 7 C 3.4641 2.22045e-16 0 0
M  V30 8 O 1.73205 -2.22045e-16 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 1.11022e-15 -2 0 0
M  V30 12 C -0.866025 -1.5 0 0
M  V30 13 C -0.866025 -0.5 0 0
M  V30 14 O 0 -0 0 0
M  V30 15 C -1.73205 -1.66533e-15 0 0
M  V30 16 O -1.73205 1 0 0
M  V30 17 O -1.73205 -2 0 0
M  V30 18 O 1.55431e-15 -3 0 0
M  V30 19 O 1.73205 -2 0 0
M  V30 20 C 2.9641 -2.86603 0 0
M  V30 21 C 3.9641 -2.86603 0 0
M  V30 22 C 5.19615 -2 0 0
M  V30 23 O 5.19615 -3 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 22
M  V30 6 1 4 5
M  V30 7 1 4 20
M  V30 8 1 4 21
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 19
M  V30 17 1 11 12
M  V30 18 1 11 18
M  V30 19 1 12 13
M  V30 20 1 12 17
M  V30 21 1 13 14
M  V30 22 1 13 15
M  V30 23 1 15 16
M  V30 24 2 22 23
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
青风藤	Caulis Sinomenii	-
桑椹	Mulberry Fruit	Fructus Mori
西红花	Saffron	Stigma Croci
希莶	Common St Paulswort Equivalent plant: Siegesbeckia	Siegesbeckia orientalis
橡皮木	Common Alstonia	Alstonia scholaris
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