CAS号:35109-93-4-欧夹竹桃苷乙

1. 主信息

英文名:	Adynerin
中文名:	欧夹竹桃苷乙
CAS编号:	35109-93-4
化学分子式：	C₃₀H₄₄O₇
化学分子量：	516.7 g/mol
SMILES：	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CCC6C7=CC(=O)OC7)C)C)OC)O
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥97%	2000	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 81 87 0 1 0 0 0 0 0999 V2000 2.4839 2.1259 -0.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -0.4967 -0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7936 -2.2895 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 -1.7123 0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7126 -1.0800 0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0293 1.5916 -0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1929 -1.0891 -0.6898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 1.3204 0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6394 1.2878 0.1163 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0753 0.2531 -0.2688 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0113 0.0816 -0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3165 0.4756 -1.3153 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8137 2.0490 1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 2.0610 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0435 0.0260 0.9389 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2934 -1.0262 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -0.7218 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 1.2398 -0.3282 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2181 1.4410 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 2.4386 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 0.7786 -1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 -0.7677 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 0.3140 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 1.3757 -2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -0.6506 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -1.6748 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -0.9066 0.1515 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3930 -2.0319 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5621 -0.1453 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4984 -1.1877 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -0.4460 0.2674 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8185 0.6330 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1113 0.6762 0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7086 -1.7251 1.1273 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7454 -0.7141 0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2356 -3.1549 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2442 1.6515 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -0.5900 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 1.8536 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 3.1312 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 1.4593 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.9815 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.5701 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -1.7149 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -1.5627 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -1.6779 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -0.1929 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 1.6476 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 2.0536 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 1.4352 2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 2.9101 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 3.2037 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 1.6810 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 0.0299 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 1.0479 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 -1.3598 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8981 -0.4287 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 0.9011 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -0.0334 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 1.7139 -3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 0.8355 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 2.2721 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 -2.4788 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -2.1487 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -1.5943 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -2.1442 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 -2.7583 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8653 0.8232 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6034 -0.1787 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3241 1.6124 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0394 0.4495 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8662 1.0270 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4016 -1.4569 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6165 -0.7346 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4736 -3.8319 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4669 -3.5132 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1341 -3.2362 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4143 -1.3098 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0698 1.6895 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9056 0.8213 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7590 2.5731 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 27 1 0 0 0 0 2 31 1 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 30 2 0 0 0 0 6 33 1 0 0 0 0 6 37 1 0 0 0 0 7 35 1 0 0 0 0 7 78 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 35 1 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one

4.2 InChl

InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1

4.3 InChlKey

BYZQVAOKDQTHHP-QFUJVLJYSA-N

4.4 Canonical SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CCC6C7=CC(=O)OC7)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@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)OC)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.65848 -0.489517 0 0
M  V30 2 C 7.6589 -1.47193 0 0
M  V30 3 C 8.50991 -1.96277 0 0
M  V30 4 C 8.51033 -2.94519 0 0
M  V30 5 C 7.65975 -3.43676 0 0
M  V30 6 C 6.80874 -2.94591 0 0
M  V30 7 O 6.80832 -1.9635 0 0
M  V30 8 O 5.95816 -3.43749 0 0
M  V30 9 C 5.10715 -2.94664 0 0
M  V30 10 C 5.10687 -1.96374 0 0
M  V30 11 C 4.25608 -1.47254 0 0
M  V30 12 C 3.40556 -1.96423 0 0
M  V30 13 C 3.40584 -2.94713 0 0
M  V30 14 C 4.25664 -3.43834 0 0
M  V30 15 C 2.55473 -3.43882 0 0
M  V30 16 C 1.70334 -2.94762 0 0
M  V30 17 C 1.70306 -1.96472 0 0
M  V30 18 C 2.55417 -1.47302 0 0
M  V30 19 C 2.55389 -0.49072 0 0
M  V30 20 C 1.7025 0.000486184 0 0
M  V30 21 C 0.851391 -0.491206 0 0
M  V30 22 C 0.851671 -1.47351 0 0
M  V30 23 O 0.851969 -2.45644 0 0
M  V30 24 C -0.849638 -1.474 0 0
M  V30 25 C -0.849918 -0.491692 0 0
M  V30 26 C 0 -0 0 0
M  V30 27 C -0.00057824 0.981897 0 0
M  V30 28 C -0.578191 1.77593 0 0
M  V30 29 C -0.00151385 2.57064 0 0
M  V30 30 O -0.305487 3.5043 0 0
M  V30 31 O 0.932505 2.26777 0 0
M  V30 32 C 0.933083 1.28587 0 0
M  V30 33 C 0.851105 0.508794 0 0
M  V30 34 C 3.40528 -0.96423 0 0
M  V30 35 O 9.36134 -3.43603 0 0
M  V30 36 C 9.36176 -4.41844 0 0
M  V30 37 O 9.36049 -1.4712 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 37
M  V30 6 1 4 5
M  V30 7 1 4 35
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 34
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 23
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 21 26
M  V30 30 1 21 22
M  V30 31 1 21 33
M  V30 32 1 22 23
M  V30 33 1 22 24
M  V30 34 1 24 25
M  V30 35 1 25 26
M  V30 36 1 26 27
M  V30 37 1 27 32
M  V30 38 2 27 28
M  V30 39 1 28 29
M  V30 40 2 29 30
M  V30 41 1 29 31
M  V30 42 1 31 32
M  V30 43 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
夹竹桃	Sweetscented Oleander	Nerium indicum
欧洲夹竹桃	Common Oleander	Nerium oleander

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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