CAS号:24512-60-5-19-氧代华蟾毒它灵 - 19-Oxocinobufotalin-科华智慧

1. 主信息

英文名:	19-Oxocinobufotalin
中文名:	19-氧代华蟾毒它灵
CAS编号:	24512-60-5
化学分子式：	C₂₆H₃₂O₈
化学分子量：	472.5 g/mol
SMILES：	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C=O)O)C)C6=COC(=O)C=C6
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%	2880	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 66 71 0 1 0 0 0 0 0999 V2000 0.6288 -2.0901 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 -1.9382 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 -0.7661 0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4881 0.7682 -1.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 1.4153 2.6645 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 1.4808 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 -3.6476 -1.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7267 3.0468 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 -0.8996 0.3591 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9221 0.3499 0.5264 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8407 -1.9220 -0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4354 -0.8657 0.6193 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0835 0.4784 0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0286 0.1521 -0.5881 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1952 -1.3762 -0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1404 1.6447 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 0.5256 0.5353 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2736 1.6474 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -2.0477 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 -0.7066 -0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4895 0.4192 1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -2.0365 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 1.8288 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 0.9154 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 -0.5756 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 0.5261 2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3977 1.9479 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 0.7478 -2.0872 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6775 1.8725 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 0.7640 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 -3.0807 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 2.5812 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7721 -3.5567 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6913 2.3974 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 -2.5839 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 -0.9707 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 0.5520 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 0.4756 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 -1.5717 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 1.7931 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 2.5188 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 1.5913 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 2.6086 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 -2.9968 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 -2.0396 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 -0.4488 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 0.4131 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 1.3397 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 -2.8636 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -2.2658 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 2.7225 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3383 1.8740 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1231 -1.3929 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -0.6821 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -0.3380 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9422 2.8675 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 2.0488 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0452 0.8099 -3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 -1.0090 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 2.0191 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 0.0753 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8582 1.6071 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 3.3037 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 -2.7936 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2528 -4.4689 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -3.7821 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 31 1 0 0 0 0 3 20 1 0 0 0 0 3 59 1 0 0 0 0 4 28 1 0 0 0 0 4 62 1 0 0 0 0 5 26 2 0 0 0 0 6 30 1 0 0 0 0 6 34 1 0 0 0 0 7 31 2 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 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 20 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 32 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-11-formyl-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

4.2 InChl

InChI=1S/C26H32O8/c1-14(28)33-21-20(15-3-4-19(30)32-12-15)23(2)8-6-17-18(26(23)22(21)34-26)7-10-25(31)11-16(29)5-9-24(17,25)13-27/h3-4,12-13,16-18,20-22,29,31H,5-11H2,1-2H3/t16-,17-,18+,20-,21+,22+,23+,24-,25-,26+/m0/s1

4.3 InChlKey

RDQNOOHJEOAAIW-FSVQXUKKSA-N

4.4 Canonical SMILES

CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C=O)O)C)C6=COC(=O)C=C6

4.5 lsomeric SMILES

CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O)C)C6=COC(=O)C=C6

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.04472 4.88849 0 0
M  V30 2 C 5.41546 4.18921 0 0
M  V30 3 O 4.49523 4.38453 0 0
M  V30 4 O 5.70642 3.29462 0 0
M  V30 5 C 4.89187 2.82402 0 0
M  V30 6 C 4.89242 1.8833 0 0
M  V30 7 C 4.07689 1.41243 0 0
M  V30 8 C 4.07687 0.470718 0 0
M  V30 9 C 3.26133 -0.00015148 0 0
M  V30 10 C 2.44631 0.470404 0 0
M  V30 11 C 2.44632 1.41211 0 0
M  V30 12 C 3.26186 1.88298 0 0
M  V30 13 C 4.07684 3.29457 0 0
M  V30 14 O 2.44688 3.29457 0 0
M  V30 15 C 1.6308 1.88295 0 0
M  V30 16 C 0.815268 1.41208 0 0
M  V30 17 C 0.815251 0.470375 0 0
M  V30 18 C 1.63077 -0.000465546 0 0
M  V30 19 C 1.63104 -0.941681 0 0
M  V30 20 C 0.815789 -1.41206 0 0
M  V30 21 C 0.000268783 -0.941216 0 0
M  V30 22 C -0 -0 0 0
M  V30 23 O -0.883684 -1.45173 0 0
M  V30 24 C 2.44589 -0.471073 0 0
M  V30 25 O 2.15504 -1.36622 0 0
M  V30 26 O -0.0640226 0.978024 0 0
M  V30 27 C 4.95616 0.904779 0 0
M  V30 28 C 5.70711 1.41294 0 0
M  V30 29 C 6.5218 1.8833 0 0
M  V30 30 O 7.33649 1.41294 0 0
M  V30 31 C 7.33649 0.472215 0 0
M  V30 32 O 8.15118 0.00185392 0 0
M  V30 33 C 6.5218 0.00185392 0 0
M  V30 34 C 5.70711 0.472215 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 13
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 28
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 27
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 18
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 15
M  V30 18 1 12 14
M  V30 19 1 12 13
M  V30 20 1 13 14
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 17 26
M  V30 26 1 18 19
M  V30 27 1 18 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 21 23
M  V30 32 2 24 25
M  V30 33 1 28 34
M  V30 34 2 28 29
M  V30 35 1 29 30
M  V30 36 1 30 31
M  V30 37 2 31 32
M  V30 38 1 31 33
M  V30 39 2 33 34
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型