CAS号:465-16-7-欧夹竹桃苷 - Oleandrin-科华智慧

1. 主信息

英文名:	Oleandrin
中文名:	欧夹竹桃苷
CAS编号:	465-16-7
化学分子式：	C₃₂H₄₈O₉
化学分子量：	576.7 g/mol
SMILES：	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O
来源：	-
结构类型：	强心苷及其苷元
其它名称或标识：	oleandrin

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	5mg	HPLC≥98%	512	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 89 94 0 1 0 0 0 0 0999 V2000 3.4418 0.8062 1.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 -2.0349 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 0.4542 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 1.6597 0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -1.6517 0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -4.0540 -0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 0.9604 2.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2471 0.7985 1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4261 -0.9642 -0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 0.3440 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3605 0.7497 0.3415 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6274 0.9345 -0.9393 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5963 0.6050 -0.9944 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9016 1.1431 -0.9068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4319 1.1014 0.5671 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9317 0.0721 -1.0056 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8168 0.6915 -2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 1.2102 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -1.1754 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 0.0045 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -1.3389 -0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8787 -0.1152 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 0.2429 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 2.4417 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 1.1813 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 2.6115 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 0.4304 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 0.2221 -0.2424 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1102 0.5573 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 1.4414 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3891 0.2813 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 -3.3990 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 0.9824 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -0.3492 0.8636 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8852 0.3480 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -3.9957 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1132 0.3622 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1256 -1.6456 -0.5509 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3912 -1.0373 0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3545 -3.0883 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2688 2.2120 1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 1.8180 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -0.4756 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 1.9855 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 0.0087 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 1.1709 -3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -0.3757 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 0.9750 -3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 2.3014 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 -1.6508 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -1.6726 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -1.0075 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 0.5393 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 -1.8969 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 -0.2216 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -1.0352 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 0.4162 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -0.8145 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 3.0228 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 2.8219 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 2.6769 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 2.2059 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 1.0167 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 3.0138 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 2.7090 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 3.2625 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -0.2803 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 1.4237 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -0.8177 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 1.7481 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 2.4068 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9622 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 -0.3001 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 -0.5112 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6035 1.3680 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 -0.1787 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -5.0848 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4412 -3.6321 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 -3.7380 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9504 1.0417 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8187 -1.0748 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7616 -1.6736 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 -3.5112 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1351 -3.1592 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6364 -3.7174 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1050 -0.4143 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1914 2.4886 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2746 2.6957 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4284 2.5739 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 70 1 0 0 0 0 2 21 1 0 0 0 0 2 32 1 0 0 0 0 3 28 1 0 0 0 0 3 34 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 38 1 0 0 0 0 6 32 2 0 0 0 0 7 33 2 0 0 0 0 8 37 1 0 0 0 0 8 41 1 0 0 0 0 9 39 1 0 0 0 0 9 86 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 28 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 32 36 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 35 37 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 39 1 0 0 0 0 37 80 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

4.2 InChl

InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1

4.3 InChlKey

JLPDBLFIVFSOCC-XYXFTTADSA-N

4.4 Canonical SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.34756 0.328226 0 0
M  V30 2 C -7.45076 1.30608 0 0
M  V30 3 C -8.34921 1.70564 0 0
M  V30 4 C -8.45241 2.6835 0 0
M  V30 5 C -7.65716 3.2618 0 0
M  V30 6 C -6.75871 2.86224 0 0
M  V30 7 O -6.65551 1.88439 0 0
M  V30 8 O -5.96346 3.44055 0 0
M  V30 9 C -5.1117 2.94927 0 0
M  V30 10 C -5.11142 1.96549 0 0
M  V30 11 C -4.25987 1.47385 0 0
M  V30 12 C -3.4086 1.96598 0 0
M  V30 13 C -3.40888 2.94975 0 0
M  V30 14 C -4.26043 3.4414 0 0
M  V30 15 C -2.55701 3.44189 0 0
M  V30 16 C -1.70486 2.95024 0 0
M  V30 17 C -1.70458 1.96647 0 0
M  V30 18 C -2.55645 1.47434 0 0
M  V30 19 C -2.55617 0.491157 0 0
M  V30 20 C -1.70402 -0.000486617 0 0
M  V30 21 C -0.852149 0.491644 0 0
M  V30 22 C -0.85243 1.47482 0 0
M  V30 23 C 0.850395 1.47531 0 0
M  V30 24 C 0.850676 0.49213 0 0
M  V30 25 C -0 -0 0 0
M  V30 26 C 0.000420976 -0.982772 0 0
M  V30 27 C 0.961805 -1.18669 0 0
M  V30 28 C 1.06495 -2.16403 0 0
M  V30 29 O 1.91627 -2.65506 0 0
M  V30 30 O 0.167315 -2.56415 0 0
M  V30 31 C -0.4906 -1.83409 0 0
M  V30 32 O 1.70199 0.00110884 0 0
M  V30 33 C 2.49682 0.579108 0 0
M  V30 34 O 3.3948 0.179764 0 0
M  V30 35 C 2.39368 1.55645 0 0
M  V30 36 O -0.852715 2.47482 0 0
M  V30 37 C -0.851863 -0.508356 0 0
M  V30 38 C -3.40831 0.96598 0 0
M  V30 39 O -9.35086 3.08305 0 0
M  V30 40 C -10.1461 2.50475 0 0
M  V30 41 O -9.14446 1.12734 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 41
M  V30 6 1 4 5
M  V30 7 1 4 39
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 14
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 18
M  V30 17 1 12 13
M  V30 18 1 12 38
M  V30 19 1 13 14
M  V30 20 1 13 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 22
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 25
M  V30 29 1 21 22
M  V30 30 1 21 37
M  V30 31 1 22 23
M  V30 32 1 22 36
M  V30 33 1 23 24
M  V30 34 1 24 25
M  V30 35 1 24 32
M  V30 36 1 25 26
M  V30 37 1 26 31
M  V30 38 2 26 27
M  V30 39 1 27 28
M  V30 40 2 28 29
M  V30 41 1 28 30
M  V30 42 1 30 31
M  V30 43 1 32 33
M  V30 44 2 33 34
M  V30 45 1 33 35
M  V30 46 1 39 40
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