CAS号:39844-86-5-19-羟基蟾毒灵 - 19-Hydroxybufalin-科华智慧

1. 主信息

英文名:	19-Hydroxybufalin
中文名:	19-羟基蟾毒灵
CAS编号:	39844-86-5
化学分子式：	C₂₄H₃₄O₅
化学分子量：	402.5 g/mol
SMILES：	CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5C3(CCC(C5)O)CO
来源：	中华大蟾蜍
结构类型：	强心苷及其苷元
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≥98%	1760	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	3600	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 63 67 0 1 0 0 0 0 0999 V2000 -1.4849 1.2425 0.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -1.0315 2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3952 0.6357 -0.8028 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2674 1.3504 0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2865 0.6540 1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 0.4957 -0.0324 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8040 0.4798 0.6147 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7943 -0.4921 -0.0926 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2165 -0.9196 -0.2435 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2239 -0.4983 0.5774 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7727 0.9630 0.6567 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1657 -1.8934 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 -1.8532 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 -0.6542 -1.2382 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3970 1.8983 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 1.1273 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 1.9093 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 0.4781 -2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 -1.3621 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 1.5305 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -1.5803 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 -1.1044 2.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 -0.7979 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 0.6288 -1.4830 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7051 -0.2671 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 -1.3029 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 0.9898 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 -1.0115 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2000 0.3853 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 0.1289 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 -0.1265 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 0.9727 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 -2.3561 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -2.5551 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -1.5477 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 -2.8724 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -1.5381 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 2.5307 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 2.3734 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 0.9366 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 2.2134 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 2.9339 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 1.6416 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 1.2171 -2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 0.0406 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 -1.4553 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -2.3898 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 1.6890 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 2.5141 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -0.9715 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 -1.7475 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 -2.5551 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.5753 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -2.1585 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 -1.4437 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 -0.8281 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 1.0370 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 2.1846 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 -1.4200 3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 -2.3315 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 1.8874 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0043 0.0679 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5771 -1.7854 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 58 1 0 0 0 0 2 22 1 0 0 0 0 2 59 1 0 0 0 0 3 24 1 0 0 0 0 3 62 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-[(3S,5R,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

4.2 InChl

InChI=1S/C24H34O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,13,16-20,25-26,28H,3-4,6-12,14H2,1H3/t16-,17+,18-,19+,20-,22-,23-,24+/m1/s1

4.3 InChlKey

AXTYMYOHGWVSQN-KLAFWMLLSA-N

4.4 Canonical SMILES

CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5C3(CCC(C5)O)CO

4.5 lsomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.1023 -0.958348 0 0
M  V30 2 C -4.22621 -1.46416 0 0
M  V30 3 C -4.22619 -0.487958 0 0
M  V30 4 C -3.38078 0.000157028 0 0
M  V30 5 C -2.53591 -0.487633 0 0
M  V30 6 C -2.53592 -1.46383 0 0
M  V30 7 C -3.38133 -1.95195 0 0
M  V30 8 C -4.22616 -3.41524 0 0
M  V30 9 C -5.07104 -2.92745 0 0
M  V30 10 C -5.07161 -1.95227 0 0
M  V30 11 C -5.91614 -1.46469 0 0
M  V30 12 C -6.48933 -2.25362 0 0
M  V30 13 O -7.45917 -2.15169 0 0
M  V30 14 C -7.85581 -1.26082 0 0
M  V30 15 O -8.82564 -1.15889 0 0
M  V30 16 C -7.28261 -0.471885 0 0
M  V30 17 C -6.31278 -0.573818 0 0
M  V30 18 O -2.51395 -2.45273 0 0
M  V30 19 C -1.69053 -1.95192 0 0
M  V30 20 C -0.845128 -1.4638 0 0
M  V30 21 C -0.84511 -0.487603 0 0
M  V30 22 C -1.6905 0.000482597 0 0
M  V30 23 C -1.69078 0.976171 0 0
M  V30 24 C -0.845668 1.46377 0 0
M  V30 25 C -0.000278628 0.975689 0 0
M  V30 26 C 0 0 0 0
M  V30 27 O 0.867034 1.4766 0 0
M  V30 28 C -2.53547 0.488327 0 0
M  V30 29 O -2.93232 1.37966 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 10
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 22
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 19
M  V30 11 1 7 8
M  V30 12 1 7 18
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 17
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 14 16
M  V30 22 2 16 17
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 28
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 25 26
M  V30 32 1 25 27
M  V30 33 1 28 29
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