CAS号:112516-04-8-管花苷B - Tubuloside B-科华智慧

1. 主信息

英文名:	Tubuloside B
中文名:	管花苷B
CAS编号:	112516-04-8
化学分子式：	C₃₁H₃₈O₁₆
化学分子量：	666.6 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	tubuloside 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%	1536	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 85 88 0 1 0 0 0 0 0999 V2000 3.2834 -2.0033 0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -0.3410 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -2.9323 -1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 0.7657 -0.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 -3.6323 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 1.8204 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6937 -1.2377 -0.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 -2.7942 1.5058 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3418 -5.3132 0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 -1.7783 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 1.4798 1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 -3.3282 1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 5.3041 1.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 6.8159 -0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0443 -0.7614 1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9568 0.9586 -1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -1.4896 -0.2772 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9122 -2.3271 0.2528 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9198 -0.0184 0.1075 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4285 -1.6813 -0.1048 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3847 -1.8388 -0.5987 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5159 0.4941 -0.2136 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6701 -1.6485 0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0788 -2.9496 0.8973 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1327 -4.1073 -0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8185 -4.1851 -0.8897 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6014 -2.4357 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -5.2317 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 2.5293 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 1.4666 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 3.9429 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 2.2378 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -2.3324 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 4.7079 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 4.6561 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 -1.5153 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 5.4666 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 5.3627 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 6.1734 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3451 -1.8606 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 6.1214 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5550 -1.1241 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7436 -1.2890 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5115 -0.2618 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8889 -0.5914 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6569 0.4355 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8455 0.2708 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 -1.5974 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -2.4386 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 0.0645 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 -1.6574 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 -0.9647 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 0.5154 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5607 -0.8586 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -3.1872 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 -3.9792 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -4.4606 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 -2.4304 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 -3.4712 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 -5.2505 -2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -6.2324 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6658 -4.9902 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 -3.5450 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 -0.3774 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2981 -2.0489 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -5.4520 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.0138 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 2.5743 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 3.8966 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 4.4877 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 3.0060 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 2.7233 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 1.5622 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 4.0641 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 -0.6446 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 5.5128 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 6.7600 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5217 -2.7319 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 4.7286 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 7.2807 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7814 -1.9598 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6146 -0.1174 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6108 1.1011 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8873 -1.3935 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7389 1.5050 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 63 1 0 0 0 0 6 22 1 0 0 0 0 6 29 1 0 0 0 0 7 23 1 0 0 0 0 7 64 1 0 0 0 0 8 24 1 0 0 0 0 8 65 1 0 0 0 0 9 25 1 0 0 0 0 9 66 1 0 0 0 0 10 27 1 0 0 0 0 10 33 1 0 0 0 0 11 30 2 0 0 0 0 12 33 2 0 0 0 0 13 38 1 0 0 0 0 13 79 1 0 0 0 0 14 41 1 0 0 0 0 14 80 1 0 0 0 0 15 45 1 0 0 0 0 15 84 1 0 0 0 0 16 47 1 0 0 0 0 16 85 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 20 27 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 36 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 40 2 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 41 2 0 0 0 0 39 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 43 81 1 0 0 0 0 44 46 2 0 0 0 0 44 82 1 0 0 0 0 45 47 2 0 0 0 0 46 47 1 0 0 0 0 46 83 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C31H38O16/c1-14-24(38)26(40)27(41)30(44-14)47-28-25(39)22(13-43-23(37)8-5-16-3-6-18(33)20(35)11-16)46-31(29(28)45-15(2)32)42-10-9-17-4-7-19(34)21(36)12-17/h3-8,11-12,14,22,24-31,33-36,38-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1

4.3 InChlKey

HFJIGXAMJFDVFR-OMRKUVHCSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)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 47 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -3 0 0
M  V30 2 C -4.33013 -3.5 0 0
M  V30 3 C -4.33013 -4.5 0 0
M  V30 4 C -5.19615 -5 0 0
M  V30 5 C -6.06218 -4.5 0 0
M  V30 6 C -6.06218 -3.5 0 0
M  V30 7 O -5.19615 -3 0 0
M  V30 8 O -6.9282 -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 -6.06218 -0.5 0 0
M  V30 12 O -6.9282 3.55271e-15 0 0
M  V30 13 C -7.79423 -0.5 0 0
M  V30 14 C -7.79423 -1.5 0 0
M  V30 15 O -8.66025 -2 0 0
M  V30 16 C -8.66025 -3 0 0
M  V30 17 O -9.52628 -3.5 0 0
M  V30 18 C -7.79423 -3.5 0 0
M  V30 19 O -8.66025 5.32907e-15 0 0
M  V30 20 C -9.52628 -0.5 0 0
M  V30 21 C -10.3923 7.10543e-15 0 0
M  V30 22 C -11.2583 -0.5 0 0
M  V30 23 C -12.1244 8.88178e-15 0 0
M  V30 24 C -12.9904 -0.5 0 0
M  V30 25 C -12.9904 -1.5 0 0
M  V30 26 C -12.1244 -2 0 0
M  V30 27 C -11.2583 -1.5 0 0
M  V30 28 O -13.8564 -2 0 0
M  V30 29 O -13.8564 9.76996e-15 0 0
M  V30 30 C -5.19615 2.66454e-15 0 0
M  V30 31 O -4.33013 -0.5 0 0
M  V30 32 C -3.4641 2.66454e-15 0 0
M  V30 33 O -3.4641 1 0 0
M  V30 34 C -2.59808 -0.5 0 0
M  V30 35 C -1.73205 1.33227e-15 0 0
M  V30 36 C -0.866025 -0.5 0 0
M  V30 37 C -0.866025 -1.5 0 0
M  V30 38 C -1.88738e-15 -2 0 0
M  V30 39 C 0.866025 -1.5 0 0
M  V30 40 C 0.866025 -0.5 0 0
M  V30 41 C 0 -0 0 0
M  V30 42 O 1.73205 -2 0 0
M  V30 43 O -2.22045e-15 -3 0 0
M  V30 44 O -5.19615 -2 0 0
M  V30 45 O -6.9282 -5 0 0
M  V30 46 O -5.19615 -6 0 0
M  V30 47 O -3.4641 -5 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 47
M  V30 6 1 4 5
M  V30 7 1 4 46
M  V30 8 1 5 6
M  V30 9 1 5 45
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 44
M  V30 17 1 11 12
M  V30 18 1 11 30
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 19
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 18
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 22 27
M  V30 30 2 22 23
M  V30 31 1 23 24
M  V30 32 2 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 28
M  V30 36 2 26 27
M  V30 37 1 30 31
M  V30 38 1 31 32
M  V30 39 2 32 33
M  V30 40 1 32 34
M  V30 41 2 34 35
M  V30 42 1 35 36
M  V30 43 1 36 41
M  V30 44 2 36 37
M  V30 45 1 37 38
M  V30 46 2 38 39
M  V30 47 1 38 43
M  V30 48 1 39 40
M  V30 49 1 39 42
M  V30 50 2 40 41
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