CAS号:101383-35-1-桑呋喃Q - Mulberrofuran Q-科华智慧

1. 主信息

英文名:	Mulberrofuran Q
中文名:	桑呋喃Q
CAS编号:	101383-35-1
化学分子式：	C₃₄H₂₄O₁₀
化学分子量：	592.5 g/mol
SMILES：	CC12CC(C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)C8=CC9=C(O8)C=C(C=C9)O)O
来源：	桑
结构类型：	其他酚类化合物
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)	购买	环境要求	货期	说明
科华智慧	1mg	HPLC≥98%	640	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	3600	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 68 76 0 1 0 0 0 0 0999 V2000 -1.5465 -0.5614 -1.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 -1.3509 -0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 2.2931 1.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 1.9726 2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 3.4855 0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 -2.8233 2.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3268 3.9433 -2.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -6.4900 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -0.2763 -0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6011 -1.7144 -0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -0.1068 -0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1330 -1.3587 -0.3769 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4293 -0.2539 0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2802 1.1583 0.2743 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6422 -0.1475 1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 1.2639 2.0285 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7350 1.4895 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 1.0809 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 0.8541 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 -2.7096 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 -0.1371 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 2.0535 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 1.4191 3.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 2.2658 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6903 0.7113 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -3.3890 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 -3.3112 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -0.1747 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 3.0880 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 2.2294 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 1.0077 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 1.7473 -2.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 -4.6574 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 -4.5794 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6334 2.9336 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 -5.2526 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 0.9657 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4496 1.9264 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6846 1.2342 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3566 -0.1160 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0415 1.5990 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 -1.1428 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0059 0.5882 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6354 -0.7575 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -1.2100 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 1.9784 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 -0.3191 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 -0.9024 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 2.4297 3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 1.2746 3.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 0.7039 4.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 -0.2077 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -2.8125 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -1.1453 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 4.0167 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 3.1632 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7658 1.6170 -3.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -5.1767 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.0388 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 4.1833 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -1.9692 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5814 3.6661 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 2.9964 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -6.8065 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3443 2.6406 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 -2.1831 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0555 0.8711 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4726 -1.2832 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 60 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 35 1 0 0 0 0 7 62 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 40 1 0 0 0 0 10 44 1 0 0 0 0 10 68 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 30 1 0 0 0 0 25 32 2 0 0 0 0 25 52 1 0 0 0 0 26 33 1 0 0 0 0 27 34 2 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 35 2 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 37 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 36 2 0 0 0 0 33 58 1 0 0 0 0 34 36 1 0 0 0 0 34 59 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 41 65 1 0 0 0 0 42 44 2 0 0 0 0 42 66 1 0 0 0 0 43 44 1 0 0 0 0 43 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one

4.2 InChl

InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3

4.3 InChlKey

MSVXRBNAPJJEDX-UHFFFAOYSA-N

4.4 Canonical SMILES

CC12CC(C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)C8=CC9=C(O8)C=C(C=C9)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 44 52 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.302 1.76304 0 0
M  V30 2 C -7.47038 2.2433 0 0
M  V30 3 C -6.63896 2.72344 0 0
M  V30 4 C -6.6388 3.6838 0 0
M  V30 5 C -7.47046 4.1639 0 0
M  V30 6 C -8.30228 3.68365 0 0
M  V30 7 O -8.30204 2.7234 0 0
M  V30 8 C -9.13409 4.1639 0 0
M  V30 9 C -9.13409 5.1244 0 0
M  V30 10 C -8.30228 5.60465 0 0
M  V30 11 C -7.47046 5.1244 0 0
M  V30 12 O -9.9657 5.60453 0 0
M  V30 13 C -5.80739 3.20384 0 0
M  V30 14 C -5.8073 2.24334 0 0
M  V30 15 C -6.63897 1.76334 0 0
M  V30 16 O -6.63902 0.803002 0 0
M  V30 17 C -4.97543 1.76317 0 0
M  V30 18 C -4.97534 0.802674 0 0
M  V30 19 C -4.14348 0.322507 0 0
M  V30 20 C -3.31171 0.802838 0 0
M  V30 21 C -3.3118 1.76334 0 0
M  V30 22 C -4.14367 2.2435 0 0
M  V30 23 O -4.14376 3.204 0 0
M  V30 24 C -4.97562 3.68417 0 0
M  V30 25 O -5.80749 4.16433 0 0
M  V30 26 C -4.14407 4.16438 0 0
M  V30 27 C -4.14416 5.12463 0 0
M  V30 28 C -3.3126 5.60484 0 0
M  V30 29 C -2.48095 5.12479 0 0
M  V30 30 C -2.48086 4.16454 0 0
M  V30 31 C -3.31241 3.68433 0 0
M  V30 32 O -1.6494 5.605 0 0
M  V30 33 O -4.97581 5.60467 0 0
M  V30 34 C -2.48006 0.322793 0 0
M  V30 35 C -1.60286 0.71345 0 0
M  V30 36 C -0.960254 -9.46787e-05 0 0
M  V30 37 C -1.4403 -0.831746 0 0
M  V30 38 O -2.37959 -0.632191 0 0
M  V30 39 C -0.96009 -1.6633 0 0
M  V30 40 C 0.000163988 -1.66321 0 0
M  V30 41 C 0.480209 -0.831557 0 0
M  V30 42 C 0 0 0 0
M  V30 43 O 0.480373 -2.49477 0 0
M  V30 44 O -5.8069 0.322465 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 15
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 13
M  V30 8 1 5 11
M  V30 9 2 5 6
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 12
M  V30 15 2 10 11
M  V30 16 1 13 24
M  V30 17 1 13 25
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 14 17
M  V30 21 2 15 16
M  V30 22 1 17 22
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 18 44
M  V30 26 2 19 20
M  V30 27 1 20 21
M  V30 28 1 20 34
M  V30 29 2 21 22
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 24 26
M  V30 34 1 26 31
M  V30 35 2 26 27
M  V30 36 1 27 28
M  V30 37 1 27 33
M  V30 38 2 28 29
M  V30 39 1 29 30
M  V30 40 1 29 32
M  V30 41 2 30 31
M  V30 42 1 34 38
M  V30 43 2 34 35
M  V30 44 1 35 36
M  V30 45 1 36 42
M  V30 46 2 36 37
M  V30 47 1 37 38
M  V30 48 1 37 39
M  V30 49 2 39 40
M  V30 50 1 40 41
M  V30 51 1 40 43
M  V30 52 2 41 42
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
桑白皮	Cortex Mori	-
月季花	Chinese rose flower	Flos Rosae chinensis

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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