CAS号:33464-78-7-去甲络石苷 - Nortracheloside-科华智慧

1. 主信息

英文名:	Nortracheloside
中文名:	去甲络石苷
CAS编号:	33464-78-7
化学分子式：	C₂₆H₃₂O₁₂
化学分子量：	536.5 g/mol
SMILES：	COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1600	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	2240	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 70 73 0 1 0 0 0 0 0999 V2000 -5.1877 2.5150 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 2.5388 1.6614 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 1.0493 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 0.7129 -1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1548 -2.5862 -0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 -1.2478 2.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 -2.0746 -1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3804 4.2064 1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 2.6417 2.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6234 -0.1481 -2.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 -4.1741 0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 -5.2960 -0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 1.0653 0.1208 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8834 2.4781 0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6434 1.3412 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 3.1606 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 0.1757 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 3.1875 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -1.6942 0.1125 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9426 -0.6247 0.9098 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3631 -1.0692 -1.0069 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9941 0.5004 1.3304 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5236 0.0989 -0.4896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7903 2.5118 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 -1.2812 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 1.6445 2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 1.4715 -1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 2.9458 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 1.2993 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 0.8653 -2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 2.3395 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -2.0672 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9074 -1.8444 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -3.4164 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -3.1936 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 -3.9796 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -0.5310 -3.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 -3.5212 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 0.5300 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4697 1.5711 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3837 0.5431 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 4.2153 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6935 3.1982 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 0.4763 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 0.2754 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 -2.3047 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7680 -0.2250 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -0.7400 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 0.1273 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 -0.2757 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 3.4702 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4638 2.0993 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 1.3036 2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 1.1944 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 3.7591 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 2.7079 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 -2.0741 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -1.5693 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 -1.5738 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 -1.2554 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 -2.3565 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -3.6209 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 3.3608 2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -1.3546 -4.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 0.2799 -4.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3243 -0.9174 -2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 -5.5089 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -4.2712 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 -3.1593 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -2.7313 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 51 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 57 1 0 0 0 0 6 20 1 0 0 0 0 6 58 1 0 0 0 0 7 21 1 0 0 0 0 7 61 1 0 0 0 0 8 18 2 0 0 0 0 9 26 1 0 0 0 0 9 63 1 0 0 0 0 10 30 1 0 0 0 0 10 37 1 0 0 0 0 11 34 1 0 0 0 0 11 38 1 0 0 0 0 12 36 1 0 0 0 0 12 67 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 24 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 25 1 0 0 0 0 17 44 1 0 0 0 0 17 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 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

4.2 InChl

InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,26-/m0/s1

4.3 InChlKey

VXYKGOAXVHSLDD-PTHUBMCESA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)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 6.86428 5.89162 0 0
M  V30 2 O 6.19515 5.14848 0 0
M  V30 3 C 6.50416 4.19742 0 0
M  V30 4 C 7.48231 3.98951 0 0
M  V30 5 C 7.79133 3.03845 0 0
M  V30 6 C 7.1222 2.29531 0 0
M  V30 7 C 6.14405 2.50322 0 0
M  V30 8 C 5.83503 3.45427 0 0
M  V30 9 C 5.47492 1.76007 0 0
M  V30 10 C 5.78394 0.809017 0 0
M  V30 11 C 6.73499 0.5 0 0
M  V30 12 O 6.73499 -0.5 0 0
M  V30 13 C 5.78394 -0.809017 0 0
M  V30 14 O 5.47492 -1.76007 0 0
M  V30 15 C 5.19615 -3.10862e-15 0 0
M  V30 16 C 4.33013 0.5 0 0
M  V30 17 C 3.4641 -2.66454e-15 0 0
M  V30 18 C 3.4641 -1 0 0
M  V30 19 C 2.59808 -1.5 0 0
M  V30 20 C 1.73205 -1 0 0
M  V30 21 C 1.73205 -2.77556e-15 0 0
M  V30 22 C 2.59808 0.5 0 0
M  V30 23 O 0.866025 -1.5 0 0
M  V30 24 C -1.11022e-16 -1 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -1.73205 -1 0 0
M  V30 27 C -1.73205 3.33067e-16 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 C -0.866025 1.5 0 0
M  V30 31 O -1.73205 2 0 0
M  V30 32 O -2.59808 0.5 0 0
M  V30 33 O -2.59808 -1.5 0 0
M  V30 34 O -0.866025 -2.5 0 0
M  V30 35 O 2.59808 -2.5 0 0
M  V30 36 C 1.73205 -3 0 0
M  V30 37 O 4.33013 -0.5 0 0
M  V30 38 O 8.15144 4.73265 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 38
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 10
M  V30 12 1 10 15
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 1 15 16
M  V30 19 1 15 37
M  V30 20 1 16 17
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 19 35
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 24 29
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 25 34
M  V30 34 1 26 27
M  V30 35 1 26 33
M  V30 36 1 27 28
M  V30 37 1 27 32
M  V30 38 1 28 29
M  V30 39 1 28 30
M  V30 40 1 30 31
M  V30 41 1 35 36
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
络石藤	stem of Chinese starjasmine	Caulis Trachelospermi
瑞香花	Winter Daphne Flower	Daphne odora

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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