CAS号:11055-06-4-Funiculosine - Funiculosine-科华智慧

1. 主信息

英文名:	Funiculosine
中文名:	Funiculosine
CAS编号:	11055-06-4
化学分子式：	C₂₇H₄₁NO₇
化学分子量：	491.6 g/mol
SMILES：	CCC(C)CC(C)C=C(C)C1C(=CCC(O1)C2=C(C(=CN(C2=O)C)C3C(C(C(C3O)O)O)O)O)C
来源：	微生物
结构类型：	-
其它名称或标识：	funiculosin (pyridone)

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%	2700	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 76 78 0 1 0 0 0 0 0999 V2000 -4.0047 1.3008 1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 -1.4073 -1.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1795 0.0617 2.7934 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6473 1.1466 0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -1.6693 0.5326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -1.9758 0.4581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 1.2646 -2.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 1.4716 -1.8551 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7907 -0.6735 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0858 -0.1201 1.5194 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0723 -0.3493 -0.6834 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5408 -0.5549 1.6949 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2011 -0.2071 0.3558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5456 -0.1439 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 -0.8457 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 0.9704 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1408 -0.4009 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -1.0394 -0.7511 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1631 0.8514 -1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -2.0879 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -2.2012 0.8420 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1749 -2.9859 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -2.9374 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -1.0966 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 2.6899 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 0.6698 0.7834 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9450 1.9025 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 2.5438 0.1037 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3046 -0.4704 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -3.8680 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 3.3318 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -0.7930 2.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6904 0.2013 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 3.4367 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 3.9846 1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 -1.7703 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -0.5292 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 0.5563 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 -1.6423 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0670 -0.8490 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 1.5865 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 1.5410 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 -1.1987 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 -0.1356 3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0589 1.3118 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -0.2682 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 -1.5932 -2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -2.7561 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -2.9175 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -3.5348 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -2.4001 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 0.9770 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 2.9806 -3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 2.5224 -3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 3.5027 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.6018 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 2.6677 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 1.7574 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -0.7640 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 -3.2785 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 -4.4394 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 -4.5865 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 2.6546 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 4.1064 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 -0.5198 3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 0.0276 3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 -1.6744 3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 -0.0918 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9358 -0.6598 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4031 0.9993 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 4.2988 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 2.8797 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 3.8068 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 3.2531 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 4.4114 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 4.7988 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 42 1 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 3 12 1 0 0 0 0 3 44 1 0 0 0 0 4 13 1 0 0 0 0 4 45 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 51 1 0 0 0 0 7 19 2 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 32 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 33 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 35 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one

4.2 InChl

InChI=1S/C27H41NO7/c1-7-13(2)10-14(3)11-16(5)26-15(4)8-9-18(35-26)20-21(29)17(12-28(6)27(20)34)19-22(30)24(32)25(33)23(19)31/h8,11-14,18-19,22-26,29-33H,7,9-10H2,1-6H3/b16-11+/t13-,14+,18?,19?,22-,23-,24-,25+,26+/m1/s1

4.3 InChlKey

UTZTYDYZCJIRLN-ZPXUAEPASA-N

4.4 Canonical SMILES

CCC(C)CC(C)C=C(C)C1C(=CCC(O1)C2=C(C(=CN(C2=O)C)C3C(C(C(C3O)O)O)O)O)C

4.5 lsomeric SMILES

CC[C@@H](C)C[C@H](C)/C=C(\C)/[C@@H]1C(=CCC(O1)C2=C(C(=CN(C2=O)C)C3[C@H]([C@@H]([C@@H]([C@@H]3O)O)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 12.1719 0.0932634 0 0
M  V30 2 C 11.3059 -0.406737 0 0
M  V30 3 C 10.4398 0.0932634 0 0
M  V30 4 C 10.4398 1.09326 0 0
M  V30 5 C 9.5738 -0.406737 0 0
M  V30 6 C 8.70777 0.0932634 0 0
M  V30 7 C 8.70777 1.09326 0 0
M  V30 8 C 7.84175 -0.406737 0 0
M  V30 9 C 6.97572 0.0932634 0 0
M  V30 10 C 6.97572 1.09326 0 0
M  V30 11 C 6.1097 -0.406737 0 0
M  V30 12 C 6.1097 -1.40674 0 0
M  V30 13 C 5.24367 -1.90674 0 0
M  V30 14 C 4.37765 -1.40674 0 0
M  V30 15 C 4.37765 -0.406737 0 0
M  V30 16 O 5.24367 0.0932634 0 0
M  V30 17 C 3.51162 0.0932634 0 0
M  V30 18 C 2.6456 -0.406737 0 0
M  V30 19 C 1.77957 0.0932634 0 0
M  V30 20 C 1.77957 1.09326 0 0
M  V30 21 N 2.6456 1.59326 0 0
M  V30 22 C 3.51162 1.09326 0 0
M  V30 23 O 4.37765 1.59326 0 0
M  V30 24 C 2.6456 2.59326 0 0
M  V30 25 C 0.913545 -0.406737 0 0
M  V30 26 C 0.809017 -1.40126 0 0
M  V30 27 C -0.169131 -1.60917 0 0
M  V30 28 C -0.669131 -0.743145 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 O -0.207912 0.978148 0 0
M  V30 31 O -1.66365 -0.638616 0 0
M  V30 32 O -0.575867 -2.52272 0 0
M  V30 33 O 1.55216 -2.07039 0 0
M  V30 34 O 2.6456 -1.40674 0 0
M  V30 35 C 6.97572 -1.90674 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 16
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 12 35
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 15 16
M  V30 18 1 15 17
M  V30 19 1 17 22
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 1 18 34
M  V30 23 2 19 20
M  V30 24 1 19 25
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 1 21 24
M  V30 28 2 22 23
M  V30 29 1 25 29
M  V30 30 1 25 26
M  V30 31 1 26 27
M  V30 32 1 26 33
M  V30 33 1 27 28
M  V30 34 1 27 32
M  V30 35 1 28 29
M  V30 36 1 28 31
M  V30 37 1 29 30
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