CAS号:93-39-0-茵芋苷 - Skimmin-科华智慧

1. 主信息

英文名:	Skimmin
中文名:	茵芋苷
CAS编号:	93-39-0
化学分子式：	C₁₅H₁₆O₈
化学分子量：	324.28 g/mol
SMILES：	C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O
来源：	-
结构类型：	香豆素类
其它名称或标识：	skimmin

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%	800	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	244	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 39 41 0 1 0 0 0 0 0999 V2000 1.7174 -0.4948 0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 1.5998 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3385 1.1561 -0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 -1.6755 -0.8319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 2.6597 -0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -3.1947 0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 0.1053 -1.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3286 -0.6144 -2.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 0.5816 -0.7153 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0302 -0.8149 -0.0938 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9690 1.4741 -0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6115 -1.3890 -0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6145 0.7655 -0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5387 -2.7319 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 1.1275 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 0.8547 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.9233 1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 0.3743 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 0.1625 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 0.4407 2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5568 -0.3402 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2505 -0.5929 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -0.3770 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 0.5285 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 -0.7646 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 1.7912 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -1.5363 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 0.6201 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -2.6384 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -3.4814 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 0.5599 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 -1.7321 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 2.3991 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -2.5176 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 1.0246 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 1.1368 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 0.2867 3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 -0.5061 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2663 -0.9685 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 33 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 23 2 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 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

4.2 InChl

InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1

4.3 InChlKey

VPAOSFFTKWUGAD-TVKJYDDYSA-N

4.4 Canonical SMILES

C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -2 0 0
M  V30 2 C 2.59808 -1.5 0 0
M  V30 3 C 2.59808 -0.5 0 0
M  V30 4 C 3.4641 1.16573e-15 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 5.19615 -2 0 0
M  V30 8 C 6.06218 -1.5 0 0
M  V30 9 C 6.06218 -0.5 0 0
M  V30 10 O 6.9282 3.88578e-15 0 0
M  V30 11 O 5.19615 2.41474e-15 0 0
M  V30 12 O 1.73205 3.60822e-16 0 0
M  V30 13 C 0.866025 -0.5 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C 1.68021e-15 -2 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 C -0.866025 -0.5 0 0
M  V30 18 O 0 0 0 0
M  V30 19 C -1.73205 -1.249e-15 0 0
M  V30 20 O -2.59808 -0.5 0 0
M  V30 21 O -1.73205 -2 0 0
M  V30 22 O 2.07622e-15 -3 0 0
M  V30 23 O 1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 12
M  V30 6 1 4 5
M  V30 7 1 5 11
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 12 13
M  V30 15 1 13 18
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 14 23
M  V30 19 1 15 16
M  V30 20 1 15 22
M  V30 21 1 16 17
M  V30 22 1 16 21
M  V30 23 1 17 18
M  V30 24 1 17 19
M  V30 25 1 19 20
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
白鲜皮	Dictamni Cortex	-
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
北沙参	root of Coastal Glehnia	Radix Glehniae
长毛风毛菊	Hawkweed-like Saussurea	Saussurea superba [Syn. Saussurea hieracioides ]
臭草	Common Rue	Ruta graveolens
臭山羊	Japanese Orixa	Orixa japonica
樗叶花椒皮	Ailanthus-like Pricklyash Bark	Zanthoxylum ailanthoides
雪莲	-	Saussurea tridactyla var. maidugonla
飞龙掌血	-	-
枸橘	Trifoliate-orange	Poncirus trifoliata

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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