CAS号:508-79-2-嚏根草醇 - Hellebrigenol-科华智慧

1. 主信息

英文名:	Hellebrigenol
中文名:	嚏根草醇
CAS编号:	508-79-2
化学分子式：	C₂₄H₃₄O₆
化学分子量：	418.5 g/mol
SMILES：	CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC(C5)O)CO)O
来源：	中华大蟾蜍
结构类型：	甾体皂苷及其苷元类
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≥95%	3040	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 64 68 0 1 0 0 0 0 0999 V2000 1.5726 -1.4940 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8707 -1.2089 1.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3242 0.4470 2.6711 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2433 -0.1389 -1.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 -1.3748 -0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4927 -0.8693 0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -0.6020 0.4173 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6341 0.5517 -0.0040 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7478 -0.4797 -0.1861 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3967 0.9186 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0756 0.4084 0.6346 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6617 -1.0077 0.2866 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9656 1.9146 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 2.0301 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 0.9059 -1.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2980 -1.9809 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.6997 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 -2.1340 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 0.0227 -2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0613 1.4948 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 -1.1337 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 0.6117 2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 1.1931 1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 1.3657 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -0.0133 -1.7263 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8994 0.3934 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 1.3389 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 -0.8970 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 0.9345 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4027 -0.4971 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 -0.5574 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 0.4843 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 2.0904 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 2.7269 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 2.0203 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 3.0162 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 1.9176 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -2.7771 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -2.1604 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 -0.2768 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -1.7598 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 -3.1051 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 -2.1903 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -0.6723 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 0.6717 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 2.4997 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 1.4675 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 -2.0889 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -1.1498 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 1.6103 2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 -0.1162 2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 0.4378 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 2.1722 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 1.1885 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 2.1373 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 1.5676 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 -0.1080 -2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -2.3596 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 -0.5945 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7183 1.3290 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 2.3921 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7969 0.5645 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 -1.7373 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 1.6399 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 58 1 0 0 0 0 2 12 1 0 0 0 0 2 59 1 0 0 0 0 3 22 1 0 0 0 0 3 60 1 0 0 0 0 4 25 1 0 0 0 0 4 62 1 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 61 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 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-(hydroxymethyl)-13-methyl-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/C24H34O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13,16-19,25-26,28-29H,4-12,14H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1

4.3 InChlKey

ABVKNZHLRVHZSO-XHCIOXAKSA-N

4.4 Canonical SMILES

CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC(C5)O)CO)O

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@]5([C@@]3(CC[C@@H](C5)O)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 34 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 30 O -0.0209151 0.987603 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 21 30
M  V30 28 1 22 23
M  V30 29 1 22 28
M  V30 30 1 23 24
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 25 27
M  V30 34 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