CAS号:483-91-0-异嗪皮啶7-O-beta-D-葡萄糖苷

1. 主信息

英文名:	Calycanthoside
中文名:	异嗪皮啶7-O-beta-D-葡萄糖苷
CAS编号:	483-91-0
化学分子式：	C₁₇H₂₀O₁₀
化学分子量：	384.3 g/mol
SMILES：	COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	1200	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 47 49 0 1 0 0 0 0 0999 V2000 -2.3672 0.8360 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -0.2906 1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 -2.4808 0.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4121 -0.3180 -1.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 -2.7561 0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9545 3.1170 -1.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -2.0761 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 2.4197 1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -1.1931 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 -1.6072 -1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8038 -1.6130 -0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4454 -0.2397 -0.5501 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5957 -1.5294 0.5820 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3888 0.8054 -0.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6551 -0.3957 0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9870 2.2058 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 0.1631 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -0.7409 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 1.5302 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 -0.2553 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 1.1055 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 2.0032 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 1.5425 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 0.6481 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 -0.7981 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -2.8187 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 2.7360 2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 -2.0569 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 0.0513 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 -1.4035 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 0.5738 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -0.6223 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7606 2.2678 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 2.5200 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 -2.5018 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 -0.5689 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -2.8812 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 3.0493 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 3.0717 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 2.6014 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2631 0.9665 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 -2.4502 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 -3.8651 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 -2.7595 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 3.4480 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 1.8378 3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 3.1987 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 12 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 19 1 0 0 0 0 8 27 1 0 0 0 0 9 20 1 0 0 0 0 9 25 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 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 16 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

4.2 InChl

InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1

4.3 InChlKey

IKUQEFGEUOOPGY-QSDFBURQSA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)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 27 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 3 0 0
M  V30 2 O -2.59808 2.5 0 0
M  V30 3 C -2.59808 1.5 0 0
M  V30 4 C -1.73205 1 0 0
M  V30 5 C -1.73205 2.22045e-15 0 0
M  V30 6 C -2.59808 -0.5 0 0
M  V30 7 C -3.4641 3.77476e-15 0 0
M  V30 8 C -3.4641 1 0 0
M  V30 9 C -4.33013 -0.5 0 0
M  V30 10 C -4.33013 -1.5 0 0
M  V30 11 C -3.4641 -2 0 0
M  V30 12 O -3.4641 -3 0 0
M  V30 13 O -2.59808 -1.5 0 0
M  V30 14 O -0.866025 -0.5 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 O -0.866025 1.5 0 0
M  V30 17 C 8.32667e-16 1 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 C 1.73205 1 0 0
M  V30 20 C 1.73205 -6.66134e-16 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 C 0.866025 -1.5 0 0
M  V30 24 O 1.73205 -2 0 0
M  V30 25 O 2.59808 -0.5 0 0
M  V30 26 O 2.59808 1.5 0 0
M  V30 27 O 0.866025 2.5 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 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 16
M  V30 7 2 5 6
M  V30 8 1 5 14
M  V30 9 1 6 13
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 14 15
M  V30 18 1 16 17
M  V30 19 1 17 22
M  V30 20 1 17 18
M  V30 21 1 18 19
M  V30 22 1 18 27
M  V30 23 1 19 20
M  V30 24 1 19 26
M  V30 25 1 20 21
M  V30 26 1 20 25
M  V30 27 1 21 22
M  V30 28 1 21 23
M  V30 29 1 23 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
刺五加	Manypr ickle Acanthopana x	Acanthopanax senticosus [Syn. Eleutherococcus sent
大蓟	-	-
黄花蒿	Sweet Wormwood Equivalent plant: Artemisia apiacea	Artemisia annua
灰色欧石楠	Bell Heather	Erica cinerea
九节茶	Glabrous Sarcandra	Sarcandra glabra [Syn. Chloranthus glaber]

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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