CAS号:29836-40-6-特里杨甙 - Tremulacin-科华智慧

1. 主信息

英文名:	Tremulacin
中文名:	特里杨甙
CAS编号:	29836-40-6
化学分子式：	C₂₇H₂₈O₁₁
化学分子量：	528.5 g/mol
SMILES：	C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	tremulacin

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	-	4080	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 69 0 1 0 0 0 0 0999 V2000 2.5082 1.1857 -0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 1.6536 0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6529 -0.5603 0.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 1.4275 3.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 3.7533 1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 2.9264 -2.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -2.6378 0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 2.3792 2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 -1.5105 -1.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 -0.3337 0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 -2.9141 1.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 2.0095 1.7606 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8909 2.4529 1.1523 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8262 0.9873 0.8788 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8040 2.4723 -0.3732 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7736 0.2829 -0.0938 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1013 2.9492 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 -1.6970 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 2.3108 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -2.8839 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.6508 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -2.9473 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2926 -2.3137 -0.2826 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1022 2.9569 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -4.0334 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 -2.4047 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -1.5624 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0404 -3.4823 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -2.8003 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -3.6030 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -2.6576 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -3.9914 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 -4.1252 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 4.1162 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 2.3783 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 4.7234 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 2.9856 -2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 4.1582 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 2.9130 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 1.7835 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 0.2299 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 3.1516 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -0.3217 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 2.2881 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 3.9692 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 0.6030 2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 3.6982 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7173 2.0145 -2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 -0.7264 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -2.2527 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 -3.9548 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 -4.9676 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -2.8496 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3415 -1.7627 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7826 -3.0496 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 -4.2498 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6205 -2.7677 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -4.1419 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 -4.8862 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2153 -5.0548 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 4.5676 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 1.4622 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 -0.7001 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 5.6368 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 2.5446 -3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 4.6307 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 12 1 0 0 0 0 4 46 1 0 0 0 0 5 13 1 0 0 0 0 5 47 1 0 0 0 0 6 17 1 0 0 0 0 6 48 1 0 0 0 0 7 22 1 0 0 0 0 7 31 1 0 0 0 0 8 19 2 0 0 0 0 9 23 1 0 0 0 0 9 63 1 0 0 0 0 10 27 2 0 0 0 0 11 31 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 29 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 34 2 0 0 0 0 24 35 1 0 0 0 0 25 32 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 28 33 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 32 2 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-yl] benzoate

4.2 InChl

InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1

4.3 InChlKey

RCKCYCDBDYUIGM-LFMHJWGUSA-N

4.4 Canonical SMILES

C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O

4.5 lsomeric SMILES

C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.598076 4.5 0 0
M  V30 2 C -1.09808 3.63397 0 0
M  V30 3 C -2.09808 3.63397 0 0
M  V30 4 O -2.59808 2.76795 0 0
M  V30 5 C -2.59808 4.5 0 0
M  V30 6 C -2.09808 5.36603 0 0
M  V30 7 C -1.09808 5.36603 0 0
M  V30 8 C -3.4641 5 0 0
M  V30 9 O -3.4641 6 0 0
M  V30 10 O -4.33013 4.5 0 0
M  V30 11 C -4.33013 3.5 0 0
M  V30 12 C -5.19615 3 0 0
M  V30 13 C -6.06218 3.5 0 0
M  V30 14 C -6.9282 3 0 0
M  V30 15 C -6.9282 2 0 0
M  V30 16 C -6.06218 1.5 0 0
M  V30 17 C -5.19615 2 0 0
M  V30 18 O -4.33013 1.5 0 0
M  V30 19 C -4.33013 0.5 0 0
M  V30 20 C -3.4641 1.88738e-15 0 0
M  V30 21 C -3.4641 -1 0 0
M  V30 22 C -4.33013 -1.5 0 0
M  V30 23 C -5.19615 -1 0 0
M  V30 24 O -5.19615 -1.60982e-15 0 0
M  V30 25 C -6.06218 -1.5 0 0
M  V30 26 O -6.9282 -1 0 0
M  V30 27 O -4.33013 -2.5 0 0
M  V30 28 O -2.59808 -1.5 0 0
M  V30 29 O -2.59808 0.5 0 0
M  V30 30 C -1.73205 9.4369e-16 0 0
M  V30 31 O -1.73205 -1 0 0
M  V30 32 C -0.866025 0.5 0 0
M  V30 33 C -0.866025 1.5 0 0
M  V30 34 C -1.37369e-15 2 0 0
M  V30 35 C 0.866025 1.5 0 0
M  V30 36 C 0.866025 0.5 0 0
M  V30 37 C 0 -0 0 0
M  V30 38 O -3.4641 4 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 7
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 5
M  V30 6 1 5 6
M  V30 7 1 5 8
M  V30 8 1 5 38
M  V30 9 2 6 7
M  V30 10 2 8 9
M  V30 11 1 8 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 17
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 1 18 19
M  V30 22 1 19 24
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 20 29
M  V30 26 1 21 22
M  V30 27 1 21 28
M  V30 28 1 22 23
M  V30 29 1 22 27
M  V30 30 1 23 24
M  V30 31 1 23 25
M  V30 32 1 25 26
M  V30 33 1 29 30
M  V30 34 2 30 31
M  V30 35 1 30 32
M  V30 36 1 32 37
M  V30 37 2 32 33
M  V30 38 1 33 34
M  V30 39 2 34 35
M  V30 40 1 35 36
M  V30 41 2 36 37
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
欧洲山杨	Aspen	Populus tremula
天蓼木	Cochinchina Homalium	Homalium cochinchinensis
异叶杨	Swamp Cottonwood	Populus heterophylla

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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