CAS号:75514-37-3-毛壳色菌素A - Chaetochromin-科华智慧

1. 主信息

英文名:	Chaetochromin
中文名:	毛壳色菌素A
CAS编号:	75514-37-3
化学分子式：	C₃₀H₂₆O₁₀
化学分子量：	546.5 g/mol
SMILES：	CC1C(OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)OC(C(C6=O)C)C)O)O)O)O)C
来源：	微生物
结构类型：	-
其它名称或标识：	chaetochromin chaetochromin A chaetochromin B chaetochromin D chaetochromin, stereoisomer

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	5mg	HPLC≥98%	2700	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 66 71 0 1 0 0 0 0 0999 V2000 2.9358 -1.6209 1.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 -1.6207 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 0.1722 -2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7673 0.1720 2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -1.5488 -0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -1.5489 0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 3.4855 -1.7112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 3.4854 1.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 1.9669 -3.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4445 1.9666 3.4511 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 -2.4101 1.2608 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1717 -2.4099 -1.2609 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7388 -2.7873 1.6630 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7387 -2.7872 -1.6631 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8913 -0.7341 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 -0.7342 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 0.9383 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 0.9383 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 1.7846 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 1.7846 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 -0.7895 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -0.7894 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 -1.5751 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0977 -1.5751 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 0.9781 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 0.9780 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 0.1382 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 0.1381 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 0.0539 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 0.0540 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9496 -1.6322 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9496 -1.6320 -2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -3.6363 2.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -3.6360 -2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 2.6571 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 2.6569 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 1.8634 -2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 1.8632 2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 2.6963 -2.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 2.6961 2.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7166 -3.3301 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7167 -3.3300 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 -3.3702 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -3.3701 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -0.0107 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -0.0104 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 -2.2466 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -1.3175 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 -0.7273 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 -0.7271 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1326 -2.2464 -3.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9245 -1.3173 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 -3.0668 3.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -3.9541 3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 -4.5293 2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -3.0664 -3.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 -3.9538 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 -4.5289 -2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 3.3773 -3.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 3.3741 3.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 -0.6418 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2929 -0.6422 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 3.3695 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 4.0109 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 1.3109 -3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 1.3108 3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 27 1 0 0 0 0 3 61 1 0 0 0 0 4 28 1 0 0 0 0 4 62 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 35 1 0 0 0 0 7 63 1 0 0 0 0 8 36 1 0 0 0 0 8 64 1 0 0 0 0 9 37 1 0 0 0 0 9 65 1 0 0 0 0 10 38 1 0 0 0 0 10 66 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 31 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 32 1 0 0 0 0 12 42 1 0 0 0 0 13 33 1 0 0 0 0 13 43 1 0 0 0 0 14 34 1 0 0 0 0 14 44 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 17 29 2 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 18 30 2 0 0 0 0 19 20 1 0 0 0 0 19 35 2 0 0 0 0 20 36 2 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 25 27 2 0 0 0 0 25 37 1 0 0 0 0 26 28 2 0 0 0 0 26 38 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 39 59 1 0 0 0 0 40 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,6,8-trihydroxy-2,3-dimethyl-9-(5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one

4.2 InChl

InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3

4.3 InChlKey

RHNVLFNWDGWACV-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1C(OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)OC(C(C6=O)C)C)O)O)O)O)C

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 8.66025 -5 0 0
M  V30 2 C 7.79423 -4.5 0 0
M  V30 3 C 6.9282 -5 0 0
M  V30 4 O 6.06218 -4.5 0 0
M  V30 5 C 6.06218 -3.5 0 0
M  V30 6 C 6.9282 -3 0 0
M  V30 7 C 7.79423 -3.5 0 0
M  V30 8 O 8.66025 -3 0 0
M  V30 9 C 6.9282 -2 0 0
M  V30 10 C 6.06218 -1.5 0 0
M  V30 11 C 5.19615 -2 0 0
M  V30 12 C 5.19615 -3 0 0
M  V30 13 C 4.33013 -1.5 0 0
M  V30 14 C 4.33013 -0.5 0 0
M  V30 15 C 5.19615 2.22045e-15 0 0
M  V30 16 C 6.06218 -0.5 0 0
M  V30 17 O 6.9282 3.55271e-15 0 0
M  V30 18 O 3.4641 1.77636e-15 0 0
M  V30 19 C 3.4641 -2 0 0
M  V30 20 C 3.4641 -3 0 0
M  V30 21 C 2.59808 -3.5 0 0
M  V30 22 C 1.73205 -3 0 0
M  V30 23 C 1.73205 -2 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 0.866025 -0.5 0 0
M  V30 26 C 1.73205 1.9984e-15 0 0
M  V30 27 C 2.59808 -0.5 0 0
M  V30 28 C 2.59808 -1.5 0 0
M  V30 29 O 1.73205 1 0 0
M  V30 30 C 0.866025 1.5 0 0
M  V30 31 C -7.77156e-16 1 0 0
M  V30 32 C -0 -0 0 0
M  V30 33 O -0.866025 -0.5 0 0
M  V30 34 C -0.866025 1.5 0 0
M  V30 35 C 0.866025 2.5 0 0
M  V30 36 O 3.33067e-15 -2 0 0
M  V30 37 O 0.866025 -3.5 0 0
M  V30 38 O 4.33013 -3.5 0 0
M  V30 39 O 7.79423 -1.5 0 0
M  V30 40 C 6.9282 -6 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 40
M  V30 6 1 4 5
M  V30 7 1 5 12
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 9
M  V30 11 2 7 8
M  V30 12 2 9 10
M  V30 13 1 9 39
M  V30 14 1 10 16
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 11 13
M  V30 18 2 13 14
M  V30 19 1 13 19
M  V30 20 1 14 15
M  V30 21 1 14 18
M  V30 22 2 15 16
M  V30 23 1 16 17
M  V30 24 1 19 28
M  V30 25 2 19 20
M  V30 26 1 20 21
M  V30 27 1 20 38
M  V30 28 2 21 22
M  V30 29 1 22 23
M  V30 30 1 22 37
M  V30 31 1 23 28
M  V30 32 2 23 24
M  V30 33 1 24 25
M  V30 34 1 24 36
M  V30 35 1 25 32
M  V30 36 2 25 26
M  V30 37 1 26 27
M  V30 38 1 26 29
M  V30 39 2 27 28
M  V30 40 1 29 30
M  V30 41 1 30 31
M  V30 42 1 30 35
M  V30 43 1 31 32
M  V30 44 1 31 34
M  V30 45 2 32 33
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