CAS号:472-26-4-远华蟾蜍精 - Telocinobufagin-科华智慧

1. 主信息

英文名:	Telocinobufagin
中文名:	远华蟾蜍精
CAS编号:	472-26-4
化学分子式：	C₂₄H₃₄O₅
化学分子量：	402.5 g/mol
SMILES：	CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
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：	telocinobufagin

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	-

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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 1.4302 -1.5289 0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 -1.3100 1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4223 0.0129 -0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 -1.3629 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3650 -0.9729 0.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -0.6410 0.4621 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5932 -0.4510 -0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7768 0.5556 0.2082 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2546 0.9145 0.1657 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1992 0.3404 0.8693 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8027 -1.0241 0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0937 1.8766 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 2.0693 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 1.0197 -0.8832 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4501 -1.9744 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -0.4912 -1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 -2.1926 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 0.2799 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 1.4831 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 -0.9722 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 1.0169 1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 0.3615 2.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 1.5300 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 0.2015 -1.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7380 0.4496 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 1.3252 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 -0.8313 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 0.8677 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 -0.5520 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 -0.7255 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 0.6164 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 1.9247 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 2.7293 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 2.1872 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 3.0216 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 2.0707 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -2.8158 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 -2.0260 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 -0.0082 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -1.5121 -2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -3.1216 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 -2.3744 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -0.3617 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 1.0237 -2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7927 2.4588 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1179 1.3787 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 -1.9020 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -0.9167 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 0.2228 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 1.9793 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 0.9314 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 -0.3917 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 1.3371 2.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 0.1778 2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 2.3276 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 1.7998 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2782 0.2351 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -2.3460 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 -0.6686 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 2.3691 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -1.6227 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9836 0.7568 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 1.5203 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 58 1 0 0 0 0 2 11 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 8 1 0 0 0 0 6 15 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 16 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 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 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,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

4.2 InChl

InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1

4.3 InChlKey

PBSOJKPTQWWJJD-ZBDZJSKLSA-N

4.4 Canonical SMILES

CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O

4.5 lsomeric SMILES

C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O

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 -2.5011 -2.45472 0 0
M  V30 2 C -3.37582 -1.9497 0 0
M  V30 3 C -3.37554 -2.92386 0 0
M  V30 4 C -4.21933 -3.4107 0 0
M  V30 5 C -5.06339 -2.92338 0 0
M  V30 6 C -5.06367 -1.94922 0 0
M  V30 7 C -4.21988 -1.46238 0 0
M  V30 8 C -4.21987 -0.487706 0 0
M  V30 9 C -3.37578 -0.000354772 0 0
M  V30 10 C -2.53172 -0.487676 0 0
M  V30 11 C -2.53174 -1.46235 0 0
M  V30 12 C -1.68818 -1.94937 0 0
M  V30 13 C -0.844099 -1.46202 0 0
M  V30 14 C -0.844082 -0.487351 0 0
M  V30 15 C -1.68764 -0.000325059 0 0
M  V30 16 C -0.844127 1.46067 0 0
M  V30 17 C -0.000573538 0.973649 0 0
M  V30 18 C 0 0 0 0
M  V30 19 C 0.843205 -0.486825 0 0
M  V30 20 C 1.4155 0.300874 0 0
M  V30 21 O 2.38382 0.1991 0 0
M  V30 22 C 2.77984 -0.690373 0 0
M  V30 23 O 3.74815 -0.792147 0 0
M  V30 24 C 2.20754 -1.47807 0 0
M  V30 25 C 1.23922 -1.3763 0 0
M  V30 26 O -2.55366 0.499675 0 0
M  V30 27 C 0.0219432 -0.987351 0 0
M  V30 28 O -5.08591 -0.962378 0 0
M  V30 29 O -5.92935 -3.4235 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 11
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 29
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 28
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 18
M  V30 20 1 14 15
M  V30 21 1 14 27
M  V30 22 1 15 16
M  V30 23 1 15 26
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 25
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 22 24
M  V30 33 2 24 25
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
蟾酥	Toad Skin Secretion Cake	Bufo bufo gargarizans, Bufo melanostictus
闹羊花	Yellow Azalea Flower	Flos Rhododendri Mollis
山茱萸	Asiatic Cornelian Cherry Fruit	Fructus Corni

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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