CAS号:604-80-8-水仙苷 - Narcissin-科华智慧

1. 主信息

英文名:	Narcissin
中文名:	水仙苷
CAS编号:	604-80-8
化学分子式：	C₂₈H₃₂O₁₆
化学分子量：	624.5 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O
来源：	石榴银杏石斛中国沙棘秦岭柴胡
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	narcissin narcissin flavonol

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%	960	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	3600	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 80 0 1 0 0 0 0 0999 V2000 0.6444 -0.2957 1.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 2.4344 1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 3.4865 0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 1.7539 4.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -0.2039 3.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -2.4808 1.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 -2.7809 2.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 5.4641 -0.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 3.8044 -2.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 2.0437 -2.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -1.4514 -1.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -2.3819 2.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -1.9480 2.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1871 -0.6119 -1.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 0.4645 -2.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 -1.8512 -4.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 0.6476 2.9035 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3943 0.8765 3.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1215 -0.4456 3.3047 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7087 -1.5032 2.2810 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6137 4.1408 -0.3901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0264 3.6400 0.9281 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2039 3.2326 -1.5506 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3117 3.0318 -1.5798 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1881 -1.5821 2.1454 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1563 1.9356 2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 2.5770 -0.2011 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3334 2.5043 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 -2.1416 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -1.8283 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -2.1055 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -1.7179 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 -1.8309 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -1.4096 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -1.6569 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 -1.0369 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 -0.6714 -1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -2.9927 -2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 -1.2844 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 -0.9749 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -0.6740 -2.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 -2.9952 -3.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -1.8358 -3.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 0.6548 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 0.2697 3.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 1.3517 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -0.8070 4.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 -1.2937 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 4.2035 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 4.3973 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 2.2681 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 3.9618 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 -1.9846 3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 2.6843 3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 1.7070 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 1.5735 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 2.1652 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 1.8253 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 3.4957 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 1.3393 4.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 0.4809 3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 -2.9834 3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 5.4540 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 4.6876 -2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 2.0400 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 -0.7934 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 0.2272 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -3.9040 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0901 -1.2335 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 -3.9035 -3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 -1.8434 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 -0.6204 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -0.9581 -4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 1.5869 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 0.7368 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -0.1679 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 60 1 0 0 0 0 5 19 1 0 0 0 0 5 61 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 20 1 0 0 0 0 7 62 1 0 0 0 0 8 21 1 0 0 0 0 8 63 1 0 0 0 0 9 23 1 0 0 0 0 9 64 1 0 0 0 0 10 24 1 0 0 0 0 10 65 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 2 0 0 0 0 13 35 1 0 0 0 0 13 71 1 0 0 0 0 14 40 1 0 0 0 0 14 72 1 0 0 0 0 15 41 1 0 0 0 0 15 44 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 66 1 0 0 0 0 37 41 1 0 0 0 0 37 67 1 0 0 0 0 38 42 2 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 70 1 0 0 0 0 44 74 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1

4.3 InChlKey

UIDGLYUNOUKLBM-GEBJFKNCSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.66025 1 0 0
M  V30 2 C 8.66025 1.39055e-14 0 0
M  V30 3 C 9.52628 -0.5 0 0
M  V30 4 C 9.52628 -1.5 0 0
M  V30 5 C 8.66025 -2 0 0
M  V30 6 C 7.79423 -1.5 0 0
M  V30 7 O 7.79423 -0.5 0 0
M  V30 8 O 6.9282 -2 0 0
M  V30 9 C 6.06218 -1.5 0 0
M  V30 10 C 5.19615 -2 0 0
M  V30 11 C 5.19615 -3 0 0
M  V30 12 C 4.33013 -3.5 0 0
M  V30 13 C 3.4641 -3 0 0
M  V30 14 C 3.4641 -2 0 0
M  V30 15 O 4.33013 -1.5 0 0
M  V30 16 O 2.59808 -1.5 0 0
M  V30 17 C 2.59808 -0.5 0 0
M  V30 18 C 1.73205 6.68909e-15 0 0
M  V30 19 O 1.73205 1 0 0
M  V30 20 C 2.59808 1.5 0 0
M  V30 21 C 2.59808 2.5 0 0
M  V30 22 C 3.4641 3 0 0
M  V30 23 C 4.33013 2.5 0 0
M  V30 24 C 4.33013 1.5 0 0
M  V30 25 C 3.4641 1 0 0
M  V30 26 C 3.4641 1.51545e-14 0 0
M  V30 27 O 4.33013 -0.5 0 0
M  V30 28 O 5.19615 1 0 0
M  V30 29 O 3.4641 4 0 0
M  V30 30 C 0.866025 -0.5 0 0
M  V30 31 C 0.866025 -1.5 0 0
M  V30 32 C 1.01774e-14 -2 0 0
M  V30 33 C -0.866025 -1.5 0 0
M  V30 34 C -0.866025 -0.5 0 0
M  V30 35 C 0 -0 0 0
M  V30 36 O -1.73205 -2 0 0
M  V30 37 O 1.52661e-14 -3 0 0
M  V30 38 C -0.866025 -3.5 0 0
M  V30 39 O 2.59808 -3.5 0 0
M  V30 40 O 4.33013 -4.5 0 0
M  V30 41 O 6.06218 -3.5 0 0
M  V30 42 O 8.66025 -3 0 0
M  V30 43 O 10.3923 -2 0 0
M  V30 44 O 10.3923 1.34892e-14 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 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 44
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 1 5 6
M  V30 9 1 5 42
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 41
M  V30 18 1 12 13
M  V30 19 1 12 40
M  V30 20 1 13 14
M  V30 21 1 13 39
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 26
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 1 18 30
M  V30 29 1 19 20
M  V30 30 1 20 25
M  V30 31 2 20 21
M  V30 32 1 21 22
M  V30 33 2 22 23
M  V30 34 1 22 29
M  V30 35 1 23 24
M  V30 36 2 24 25
M  V30 37 1 24 28
M  V30 38 1 25 26
M  V30 39 2 26 27
M  V30 40 1 30 35
M  V30 41 2 30 31
M  V30 42 1 31 32
M  V30 43 2 32 33
M  V30 44 1 32 37
M  V30 45 1 33 34
M  V30 46 1 33 36
M  V30 47 2 34 35
M  V30 48 1 37 38
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