CAS号:4720-09-6-- - Grayanotoxin I-科华智慧

1. 主信息

英文名:	Grayanotoxin I
中文名:	-
CAS编号:	4720-09-6
化学分子式：	C₂₂H₃₆O₇
化学分子量：	412.5 g/mol
SMILES：	CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
来源：	-
结构类型：	-
其它名称或标识：	acetylandromedol andromedotoxin grayanotoxin I

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

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 65 68 0 1 0 0 0 0 0999 V2000 -2.4640 -1.6169 -0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 3.0618 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 -0.0579 -1.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4616 0.2751 -1.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 -2.4981 -1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 0.1987 -0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 -2.0600 1.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 0.3686 -0.5852 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4095 1.6490 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9016 -0.4478 0.4312 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1339 1.9283 -0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0272 0.7664 0.5093 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2590 -0.4853 -0.3717 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0069 0.5596 0.7696 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1771 0.8804 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 -0.5560 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 1.1066 -0.6319 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9099 1.7927 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -1.2902 -0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4211 -1.2300 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 1.5883 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 1.1984 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 -0.0496 0.7959 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4779 2.4598 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 2.5415 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 -1.9443 1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 -2.2770 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -2.3337 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -3.5282 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 2.5295 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -0.7605 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 0.4374 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9015 0.1330 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 1.7845 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 0.1326 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -0.0293 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -1.3203 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 2.7810 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 1.0728 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -1.6029 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 1.2355 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 2.5473 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 2.0039 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 1.5786 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -0.2465 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 2.7190 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 1.7760 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 3.3926 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 3.2728 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 2.7885 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7795 2.6708 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -2.7681 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -1.2729 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -2.3777 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4946 -1.8856 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -3.1678 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -2.6091 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 3.8122 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 0.4359 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 0.5647 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 -3.0540 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9021 0.9438 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -4.1724 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3804 -3.2018 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 -4.0975 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 11 1 0 0 0 0 2 58 1 0 0 0 0 3 13 1 0 0 0 0 3 59 1 0 0 0 0 4 17 1 0 0 0 0 4 60 1 0 0 0 0 5 19 1 0 0 0 0 5 61 1 0 0 0 0 6 23 1 0 0 0 0 6 62 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate

4.2 InChl

InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1

4.3 InChlKey

NXCYBYJXCJWMRY-VGBBEZPXSA-N

4.4 Canonical SMILES

CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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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
杜鹃花	Indian Azalea	Rhododendron simsii
杜鹃花叶	Indian Azalea Leaf	Rhododendron simsii
卷柏	aal-grass of Tamariskoid spikemoss	Herba Selaginellae
苦楝子	Meliae Azedarach Fructus	-
两面针	Shinyleaf Pricklyash Root	Radix Zanthoxyli
龙树杜鹃	Przewallsk Rhododendron	Rhododendron przewalskii
满山红	Dahurian Rhododendron Leaf	Folium Rhododendri Daurici
木藜芦	One Sided Racemes Leucothoe	Leucothoe grayana
闹羊花	Yellow Azalea Flower	Flos Rhododendri Mollis
照山白	Manchurian Rhododendron	Rhododendron micranthum

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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