CAS号:517-44-2-番泻苷元B - Sennidin B-科华智慧

1. 主信息

英文名:	Sennidin B
中文名:	番泻苷元B
CAS编号:	517-44-2
化学分子式：	C₃₀H₁₈O₁₀
化学分子量：	538.5 g/mol
SMILES：	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	dihydroxydianthrone dihydroxydianthrone, (R,S)-isomer sennidin A sennidin B sennidine A

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	10mg	HPLC≥98%	1600	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 58 63 0 1 0 0 0 0 0999 V2000 -1.4422 -2.1172 -2.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 -1.4289 0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8915 -1.4006 -1.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -3.3701 1.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -2.5065 -3.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 0.4677 0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9150 2.3971 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 -1.5325 2.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 3.8680 1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 -3.6785 2.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 1.4325 -0.6290 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5818 1.2233 0.7953 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4438 1.1576 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -0.2233 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 0.5997 -1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 1.7108 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 -0.0190 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -1.1185 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -0.5780 -2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 0.8203 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -0.9878 -1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -0.6358 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 2.0808 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -0.7018 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 0.9869 -1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 3.0899 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -0.2766 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 -2.4648 1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 -1.3605 -3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4113 1.2948 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 1.8287 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -2.0413 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 0.2115 -2.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 3.5643 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 0.6492 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -2.9225 1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -0.9630 -3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 2.6671 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 2.7955 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -2.5183 2.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 2.4808 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 1.8269 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 2.9979 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 0.0040 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 1.9387 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.8054 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 0.5345 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 4.6336 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 0.4197 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -3.9688 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 -1.5520 -4.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 3.0542 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 -1.9330 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -2.9337 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 -2.8907 -4.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3089 0.9981 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5183 3.0561 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 -1.8639 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 53 1 0 0 0 0 4 28 1 0 0 0 0 4 54 1 0 0 0 0 5 29 1 0 0 0 0 5 55 1 0 0 0 0 6 30 1 0 0 0 0 6 56 1 0 0 0 0 7 39 1 0 0 0 0 7 57 1 0 0 0 0 8 40 1 0 0 0 0 8 58 1 0 0 0 0 9 39 2 0 0 0 0 10 40 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 23 31 2 0 0 0 0 23 43 1 0 0 0 0 24 32 2 0 0 0 0 24 44 1 0 0 0 0 25 33 2 0 0 0 0 25 45 1 0 0 0 0 26 34 2 0 0 0 0 26 46 1 0 0 0 0 27 35 2 0 0 0 0 28 36 2 0 0 0 0 29 37 2 0 0 0 0 30 38 2 0 0 0 0 31 35 1 0 0 0 0 31 39 1 0 0 0 0 32 36 1 0 0 0 0 32 40 1 0 0 0 0 33 37 1 0 0 0 0 33 47 1 0 0 0 0 34 38 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 36 50 1 0 0 0 0 37 51 1 0 0 0 0 38 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

4.2 InChl

InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22+

4.3 InChlKey

JPMRHWLJLNKRTJ-SZPZYZBQSA-N

4.4 Canonical SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O

4.5 lsomeric SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 3 0 0
M  V30 2 C 3.4641 2 0 0
M  V30 3 C 2.59808 1.5 0 0
M  V30 4 C 1.73205 2 0 0
M  V30 5 C 1.73205 3 0 0
M  V30 6 C 2.59808 3.5 0 0
M  V30 7 O 0.866025 3.5 0 0
M  V30 8 C 0.866025 1.5 0 0
M  V30 9 O 3.88578e-15 2 0 0
M  V30 10 C 0.866025 0.5 0 0
M  V30 11 C 1.73205 -1.77636e-15 0 0
M  V30 12 C 2.59808 0.5 0 0
M  V30 13 C 3.4641 -5.10703e-15 0 0
M  V30 14 C 3.4641 -1 0 0
M  V30 15 C 4.33013 -1.5 0 0
M  V30 16 C 4.33013 -2.5 0 0
M  V30 17 C 3.4641 -3 0 0
M  V30 18 C 2.59808 -2.5 0 0
M  V30 19 C 2.59808 -1.5 0 0
M  V30 20 O 5.19615 -3 0 0
M  V30 21 C 5.19615 -1 0 0
M  V30 22 O 6.06218 -1.5 0 0
M  V30 23 C 5.19615 -1.02141e-14 0 0
M  V30 24 C 4.33013 0.5 0 0
M  V30 25 C 4.33013 1.5 0 0
M  V30 26 C 5.19615 2 0 0
M  V30 27 C 6.06218 1.5 0 0
M  V30 28 C 6.06218 0.5 0 0
M  V30 29 O 6.9282 -1.33227e-14 0 0
M  V30 30 C 5.19615 3 0 0
M  V30 31 O 4.33013 3.5 0 0
M  V30 32 O 6.06218 3.5 0 0
M  V30 33 C 1.73205 -1 0 0
M  V30 34 C 0.866025 -1.5 0 0
M  V30 35 C -6.66134e-16 -1 0 0
M  V30 36 C 0 -0 0 0
M  V30 37 O -0.866025 0.5 0 0
M  V30 38 C 0.866025 -2.5 0 0
M  V30 39 O 0 -3 0 0
M  V30 40 O 1.73205 -3 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 1 3 12
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 8
M  V30 8 2 5 6
M  V30 9 1 5 7
M  V30 10 2 8 9
M  V30 11 1 8 10
M  V30 12 1 10 36
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 33
M  V30 16 1 12 13
M  V30 17 1 13 24
M  V30 18 1 13 14
M  V30 19 1 14 19
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 1 15 21
M  V30 23 2 16 17
M  V30 24 1 16 20
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 2 21 22
M  V30 28 1 21 23
M  V30 29 1 23 28
M  V30 30 2 23 24
M  V30 31 1 24 25
M  V30 32 2 25 26
M  V30 33 1 26 27
M  V30 34 1 26 30
M  V30 35 2 27 28
M  V30 36 1 28 29
M  V30 37 2 30 31
M  V30 38 1 30 32
M  V30 39 2 33 34
M  V30 40 1 34 35
M  V30 41 1 34 38
M  V30 42 2 35 36
M  V30 43 1 36 37
M  V30 44 2 38 39
M  V30 45 1 38 40
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
掌叶大黄	Sorrel Rhubarb	Rheum palmatum

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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