CAS号:641-12-3-番泻苷元A - Sennidine A-科华智慧

1. 主信息

英文名:	Sennidine A
中文名:	番泻苷元A
CAS编号:	641-12-3
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%	3200	2-8℃	现货	-
科华智慧	10mg	HPLC≥90%	1760	2-8℃	现货	-
科华智慧	10mg	HPLC≥90%	1680	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 -1.4408 -2.1176 -2.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -1.4291 0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -1.4016 -1.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -3.3703 1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -2.5060 -3.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4937 0.4671 0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 2.3966 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.5319 2.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 3.8683 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -3.6781 2.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 1.4331 -0.6288 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5816 1.2236 0.7954 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4436 1.1578 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -0.2232 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 0.6001 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 1.7108 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -0.0192 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.1185 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -0.5779 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 0.8201 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 -0.9879 -1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 -0.6361 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 2.0810 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 -0.7014 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 0.9875 -1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 3.0899 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 -0.2771 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -2.4649 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 -1.3606 -3.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 1.2943 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 1.8285 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 -2.0411 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 0.2120 -2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 3.5640 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 0.6487 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -2.9223 1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 -0.9629 -3.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 2.6665 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 2.7956 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 -2.5178 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 2.4814 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.8271 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 2.9984 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 0.0046 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 1.9397 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 3.8055 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 0.5351 -3.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 4.6333 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 0.4190 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -3.9688 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -1.5518 -4.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 3.0535 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -1.9346 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 -2.9338 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -2.8902 -4.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 0.9974 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5190 3.0555 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 -1.8633 2.3174 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

9-(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)

4.3 InChlKey

JPMRHWLJLNKRTJ-UHFFFAOYSA-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

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
茺蔚子	Motherwort Fruit	Fructus Leonuri
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
倒扣草	Achyranthis Asperae Herba	-
番泻叶	Sen leaf	Folium Sene

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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