CAS号:114482-86-9-木蝴蝶苷B - Oroxin B-科华智慧

1. 主信息

英文名:	Oroxin B
中文名:	木蝴蝶苷B
CAS编号:	114482-86-9
化学分子式：	C₂₇H₃₀O₁₅
化学分子量：	594.5 g/mol
SMILES：	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
来源：	木蝴蝶
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	oroxin B

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	20mg	HPLC≥98%	460	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 72 76 0 1 0 0 0 0 0999 V2000 0.2917 -2.7254 -0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 -0.1865 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -0.8233 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 -4.8327 1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -6.7204 0.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 -3.0040 -0.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 1.6720 -1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 3.7748 -0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -5.4834 0.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2898 2.8947 -0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9928 -1.1672 0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 1.6615 -0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6963 -3.1686 -0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1083 -0.9352 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0316 1.6346 0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -3.0312 0.2969 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7128 -4.5290 0.2315 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4788 -5.3531 0.5992 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8085 1.4745 -0.4136 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9376 2.4605 -0.7140 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2874 0.0277 -0.5324 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7498 -4.8892 -0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2061 2.1016 0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5481 0.6201 -0.1146 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9074 -3.3700 -0.1215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5856 -2.1906 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7426 0.2114 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 -1.8875 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -1.9656 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -0.6620 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 0.4860 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 -0.8190 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1069 0.4061 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 1.6319 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7186 2.8204 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 2.8709 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.0249 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 5.2820 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 3.9131 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 6.4198 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 5.0510 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 6.3042 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 -2.7229 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -4.8097 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -5.3132 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 1.6641 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.5050 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 -0.2182 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 -5.2297 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0659 2.3426 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 0.3914 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -3.0632 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -2.4347 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 -2.3940 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 0.3604 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6440 0.7688 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 -4.5800 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -6.9800 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 1.5091 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 4.3739 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 -5.1915 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 2.6826 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1839 -1.6516 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 -0.5788 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6361 -3.0330 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 3.7726 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 -0.0753 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 5.4121 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 2.9510 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 7.3954 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 4.9636 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 7.1902 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 57 1 0 0 0 0 5 18 1 0 0 0 0 5 58 1 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 59 1 0 0 0 0 8 20 1 0 0 0 0 8 60 1 0 0 0 0 9 22 1 0 0 0 0 9 61 1 0 0 0 0 10 23 1 0 0 0 0 10 62 1 0 0 0 0 11 27 1 0 0 0 0 11 63 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 29 1 0 0 0 0 13 65 1 0 0 0 0 14 32 1 0 0 0 0 14 67 1 0 0 0 0 15 34 2 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C27H30O15/c28-8-15-19(31)22(34)24(36)26(41-15)38-9-16-20(32)23(35)25(37)27(42-16)40-14-7-13-17(21(33)18(14)30)11(29)6-12(39-13)10-4-2-1-3-5-10/h1-7,15-16,19-20,22-28,30-37H,8-9H2/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1

4.3 InChlKey

HAYLVXFWJCKKDW-IJTBWITGSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 4.5 0 0
M  V30 2 C 1.73205 5 0 0
M  V30 3 C 2.59808 4.5 0 0
M  V30 4 C 2.59808 3.5 0 0
M  V30 5 C 1.73205 3 0 0
M  V30 6 C 0.866025 3.5 0 0
M  V30 7 C 3.4641 3 0 0
M  V30 8 C 4.33013 3.5 0 0
M  V30 9 C 5.19615 3 0 0
M  V30 10 O 6.06218 3.5 0 0
M  V30 11 C 5.19615 2 0 0
M  V30 12 C 6.06218 1.5 0 0
M  V30 13 C 6.06218 0.5 0 0
M  V30 14 C 5.19615 6.21725e-15 0 0
M  V30 15 C 4.33013 0.5 0 0
M  V30 16 C 4.33013 1.5 0 0
M  V30 17 O 3.4641 2 0 0
M  V30 18 O 5.19615 -1 0 0
M  V30 19 C 4.33013 -1.5 0 0
M  V30 20 C 4.33013 -2.5 0 0
M  V30 21 C 3.4641 -3 0 0
M  V30 22 C 2.59808 -2.5 0 0
M  V30 23 C 2.59808 -1.5 0 0
M  V30 24 O 3.4641 -1 0 0
M  V30 25 C 1.73205 -1 0 0
M  V30 26 O 0.866025 -1.5 0 0
M  V30 27 C 2.16493e-15 -1 0 0
M  V30 28 C -0.866025 -1.5 0 0
M  V30 29 C -1.73205 -1 0 0
M  V30 30 C -1.73205 -4.10783e-15 0 0
M  V30 31 C -0.866025 0.5 0 0
M  V30 32 O 0 -0 0 0
M  V30 33 C -0.866025 1.5 0 0
M  V30 34 O -3.77476e-15 2 0 0
M  V30 35 O -2.59808 0.5 0 0
M  V30 36 O -2.59808 -1.5 0 0
M  V30 37 O -0.866025 -2.5 0 0
M  V30 38 O 1.73205 -3 0 0
M  V30 39 O 3.4641 -4 0 0
M  V30 40 O 5.19615 -3 0 0
M  V30 41 O 6.9282 6.21725e-15 0 0
M  V30 42 O 6.9282 2 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 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 1 7 17
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 42
M  V30 17 2 13 14
M  V30 18 1 13 41
M  V30 19 1 14 15
M  V30 20 1 14 18
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 40
M  V30 28 1 21 22
M  V30 29 1 21 39
M  V30 30 1 22 23
M  V30 31 1 22 38
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 27 32
M  V30 37 1 27 28
M  V30 38 1 28 29
M  V30 39 1 28 37
M  V30 40 1 29 30
M  V30 41 1 29 36
M  V30 42 1 30 31
M  V30 43 1 30 35
M  V30 44 1 31 32
M  V30 45 1 31 33
M  V30 46 1 33 34
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
雷公藤	root of common htreewingnut	radix tripterygii wilfordii
木蝴蝶	Indian Trumpetflower Seed	Semen Oroxyli

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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