CAS号:26342-66-5-闹羊花毒素III - Rhodojaponin III-科华智慧

1. 主信息

英文名:	Rhodojaponin III
中文名:	闹羊花毒素III
CAS编号:	26342-66-5
化学分子式：	C₂₀H₃₂O₆
化学分子量：	368.5 g/mol
SMILES：	CC1(C2C(O2)C3C1(C(CC45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)C
来源：	柳叶假木荷羊踯躅
结构类型：	二萜类
其它名称或标识：	rhodojaponin III

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	10mg	HPLC≥98%	768	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1440	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 58 62 0 1 0 0 0 0 0999 V2000 3.6613 1.6649 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -0.1614 -1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 2.4330 1.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -2.8508 -0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -1.7664 1.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3204 -1.7863 0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 0.7215 0.4968 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3661 -0.4435 -0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9386 -0.5103 -0.3078 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7078 1.4736 0.8632 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9286 1.0262 -0.7691 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4080 -0.7872 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 0.5817 0.7145 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3559 1.6703 -0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9664 -1.6892 -0.1505 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3738 -1.5292 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -0.4565 1.0829 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1757 0.2349 0.9981 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7279 -0.7965 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 -0.5291 -0.1480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1572 1.9824 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 1.7273 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3942 -1.3498 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4147 -1.6978 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 2.7013 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 0.1370 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 0.3400 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 2.1775 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 0.9901 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 0.6301 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -1.9117 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 -1.4233 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 -2.5075 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 0.0830 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 0.1110 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 -0.2107 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -1.8483 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 1.8775 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 3.0356 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 2.1979 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9382 2.2349 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 -2.3236 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -0.6741 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 -1.4790 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 -2.7296 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -1.7282 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -1.3313 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 3.3591 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 2.2245 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 3.3786 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 -0.9720 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 1.8344 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8532 0.3251 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 1.0822 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5597 -0.5228 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0265 -3.6186 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 -1.6865 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -2.3105 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 51 1 0 0 0 0 3 14 1 0 0 0 0 3 52 1 0 0 0 0 4 15 1 0 0 0 0 4 56 1 0 0 0 0 5 17 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 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 30 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol

4.2 InChl

InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1

4.3 InChlKey

VUMZHZYKXUYIHM-GLHQSWFFSA-N

4.4 Canonical SMILES

CC1(C2C(O2)C3C1(C(CC45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)C

4.5 lsomeric SMILES

C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.28759 -1.35724 0 0
M  V30 2 C -2.3544 -1.05403 0 0
M  V30 3 C -2.56103 -0.0819449 0 0
M  V30 4 C -1.70037 0.414955 0 0
M  V30 5 O -2.56103 0.911855 0 0
M  V30 6 C -0.961834 -0.250027 0 0
M  V30 7 C -1.36605 -1.15791 0 0
M  V30 8 C -0.908262 -2.03999 0 0
M  V30 9 C 0.0668027 -2.23205 0 0
M  V30 10 C 0.824903 -1.58946 0 0
M  V30 11 C 1.62033 -2.18538 0 0
M  V30 12 C 2.58217 -1.93516 0 0
M  V30 13 C 2.98612 -1.02721 0 0
M  V30 14 C 1.81014 -0.941293 0 0
M  V30 15 O 1.68503 -0.460374 0 0
M  V30 16 C 2.52821 -0.145246 0 0
M  V30 17 C 1.55311 0.0466986 0 0
M  V30 18 C 0.795173 -0.596103 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 C 0.645573 0.738917 0 0
M  V30 21 O -0.317135 0.928541 0 0
M  V30 22 C 3.22027 -2.68762 0 0
M  V30 23 O 3.53699 -1.68676 0 0
M  V30 24 O -1.49681 -2.82509 0 0
M  V30 25 O -0.681299 -1.86067 0 0
M  V30 26 C -2.55841 -2.01379 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 2 26
M  V30 5 1 3 5
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 4 6
M  V30 9 1 6 19
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 25
M  V30 13 1 8 9
M  V30 14 1 8 24
M  V30 15 1 9 10
M  V30 16 1 10 14
M  V30 17 1 10 18
M  V30 18 1 10 11
M  V30 19 1 11 12
M  V30 20 1 12 13
M  V30 21 1 12 22
M  V30 22 1 12 23
M  V30 23 1 13 14
M  V30 24 1 13 16
M  V30 25 1 14 15
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 19 21
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