CAS号:853267-90-0-Hythiemoside B - Hythiemoside B-科华智慧

1. 主信息

英文名:	Hythiemoside B
中文名:	Hythiemoside B
CAS编号:	853267-90-0
化学分子式：	C₂₈H₄₆O₉
化学分子量：	526.7 g/mol
SMILES：	CC(=O)OC(CO)C1(CCC2C(=C1)CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)O)C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	hythiemoside B

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
科华智慧	5mg	HPLC≥98%	2800	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 83 86 0 1 0 0 0 0 0999 V2000 -3.3042 -0.2842 1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 -1.1267 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0921 0.6338 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 -0.4490 2.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 -2.8451 0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4126 -2.6870 0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1436 -0.8210 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7772 2.6742 -1.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9355 -2.8119 0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 0.2037 0.1168 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0753 1.4402 0.6367 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3161 1.1336 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 0.7684 -0.8301 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0223 -0.7270 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 2.3924 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 0.1326 0.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8995 1.8131 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -1.1039 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 -0.3392 -1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 2.9059 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -0.6164 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 0.8535 -0.9759 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2067 0.1914 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 2.4463 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 0.6295 2.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 1.8180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 -0.1980 -0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2183 1.6203 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 -0.5547 0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6251 0.4514 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2422 -1.6409 0.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4699 -1.8859 -0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1365 0.4363 -1.0625 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1542 -0.5710 -0.5222 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4640 -2.4076 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7755 1.7949 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2663 -3.2699 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 1.9988 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 1.3116 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -0.2353 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 -1.6494 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 3.2645 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 1.8982 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 0.6688 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -1.7133 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 -1.7592 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -1.1668 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 -0.7721 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 3.5959 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 3.4968 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -1.5374 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 -0.9407 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 -0.0608 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7450 -0.6200 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 0.9245 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 2.9210 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 3.1734 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 2.2551 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 0.6752 3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.4109 2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 1.2397 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 2.6114 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 -0.7094 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 2.1999 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8823 0.9508 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 2.3440 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 -0.9154 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 1.3732 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 0.6401 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 -1.3742 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2026 -2.4564 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6890 0.0804 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6691 -0.1610 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4351 -0.0238 2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -3.0971 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5727 1.7227 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1798 2.2260 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6567 -2.2137 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6951 -1.1724 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7997 -3.2847 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2939 -4.2921 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2901 -2.8928 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2044 3.5329 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 29 1 0 0 0 0 2 27 1 0 0 0 0 2 35 1 0 0 0 0 3 29 1 0 0 0 0 3 33 1 0 0 0 0 4 30 1 0 0 0 0 4 74 1 0 0 0 0 5 31 1 0 0 0 0 5 75 1 0 0 0 0 6 32 1 0 0 0 0 6 78 1 0 0 0 0 7 34 1 0 0 0 0 7 79 1 0 0 0 0 8 36 1 0 0 0 0 8 83 1 0 0 0 0 9 35 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 26 2 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 37 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate

4.2 InChl

InChI=1S/C28H46O9/c1-15(31)35-21(14-30)27(4)10-8-17-16(12-27)6-7-19-26(2,3)20(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29-30,32-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20-,21+,22-,23+,24-,25+,27+,28+/m1/s1

4.3 InChlKey

POOFTLXTGZSZGA-AUNXJCHXSA-N

4.4 Canonical SMILES

CC(=O)OC(CO)C1(CCC2C(=C1)CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)O)C)C

4.5 lsomeric SMILES

CC(=O)O[C@@H](CO)[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.73521 1.05171 0 0
M  V30 2 C 7.99403 2.01764 0 0
M  V30 3 O 8.95996 2.27646 0 0
M  V30 4 O 7.28692 2.72474 0 0
M  V30 5 C 6.321 2.46593 0 0
M  V30 6 C 5.61389 3.17303 0 0
M  V30 7 O 4.64796 2.91421 0 0
M  V30 8 C 6.06218 1.5 0 0
M  V30 9 C 6.06218 0.5 0 0
M  V30 10 C 5.19615 -1.22125e-14 0 0
M  V30 11 C 4.33013 0.5 0 0
M  V30 12 C 4.33013 1.5 0 0
M  V30 13 C 5.19615 2 0 0
M  V30 14 C 3.4641 2 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 C 2.59808 0.5 0 0
M  V30 17 C 3.4641 -1.15463e-14 0 0
M  V30 18 C 3.4641 -1 0 0
M  V30 19 C 2.59808 -1.5 0 0
M  V30 20 C 1.73205 -1 0 0
M  V30 21 C 1.73205 -7.54952e-15 0 0
M  V30 22 C 1.23205 0.866025 0 0
M  V30 23 C 0.732051 -5.57887e-15 0 0
M  V30 24 O 0.866025 -1.5 0 0
M  V30 25 C -3.08087e-15 -1 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 C -1.73205 -1 0 0
M  V30 28 C -1.73205 5.71765e-15 0 0
M  V30 29 C -0.866025 0.5 0 0
M  V30 30 O 0 0 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 O -1.73205 2 0 0
M  V30 33 O -2.59808 0.5 0 0
M  V30 34 O -2.59808 -1.5 0 0
M  V30 35 O -0.866025 -2.5 0 0
M  V30 36 C 4.33013 -0.5 0 0
M  V30 37 C 6.85553 0.891239 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 6
M  V30 6 1 5 8
M  V30 7 1 6 7
M  V30 8 1 8 13
M  V30 9 1 8 9
M  V30 10 1 8 37
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 17
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 12 14
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 16 21
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 17 36
M  V30 23 1 18 19
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 20 24
M  V30 27 1 21 22
M  V30 28 1 21 23
M  V30 29 1 24 25
M  V30 30 1 25 30
M  V30 31 1 25 26
M  V30 32 1 26 27
M  V30 33 1 26 35
M  V30 34 1 27 28
M  V30 35 1 27 34
M  V30 36 1 28 29
M  V30 37 1 28 33
M  V30 38 1 29 30
M  V30 39 1 29 31
M  V30 40 1 31 32
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
希莶	Common St Paulswort Equivalent plant: Siegesbeckia	Siegesbeckia orientalis

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