CAS号:21018-84-8-苦龙胆酯苷 - Amarogentin-科华智慧

1. 主信息

英文名:	Amarogentin
中文名:	苦龙胆酯苷
CAS编号:	21018-84-8
化学分子式：	C₂₉H₃₀O₁₃
化学分子量：	586.5 g/mol
SMILES：	C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
来源：	-
结构类型：	单萜类
其它名称或标识：	amarogentin

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%	512	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 72 76 0 1 0 0 0 0 0999 V2000 -1.7683 -1.7518 0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 -3.7528 0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 -1.0838 -1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -0.3237 0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -1.9323 1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 -4.5098 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0396 3.1824 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -6.3208 -0.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 3.0457 -1.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 0.2582 2.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 2.2637 1.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 5.8098 -0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -0.7144 -2.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8355 0.3792 0.4646 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0742 -1.1285 0.2144 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6139 -1.6932 0.7852 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5747 -2.3508 0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9281 -2.3804 0.4144 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8022 -1.7491 -0.3994 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8165 -3.8989 0.5520 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5659 -4.4184 -0.1611 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0899 1.1612 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 1.0206 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6923 2.6046 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 -1.4330 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 -5.9148 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 0.2785 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 2.4831 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3276 -2.1405 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 0.5440 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 1.9292 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 2.4305 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 2.7318 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 3.7346 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 1.6214 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 4.0358 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 4.5372 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 0.8318 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 1.6339 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 0.0551 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 0.8570 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 0.0676 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 0.4572 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 -1.5884 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 -1.7637 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 -2.1890 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -2.1007 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 -2.7937 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -4.1718 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -4.2426 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8270 1.1263 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 0.7458 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 2.7080 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5827 3.2080 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2789 -1.0543 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -6.1371 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -6.4924 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 0.6714 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -2.1409 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -4.2814 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3823 -2.5453 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1611 -2.3247 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -7.2742 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 4.1310 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 4.6614 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 0.8184 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 2.2430 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 1.3473 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4251 0.8662 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 5.9906 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6164 -0.5357 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -0.6053 -3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 59 1 0 0 0 0 6 20 1 0 0 0 0 6 60 1 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 8 26 1 0 0 0 0 8 63 1 0 0 0 0 9 28 2 0 0 0 0 10 30 2 0 0 0 0 11 33 1 0 0 0 0 11 68 1 0 0 0 0 12 37 1 0 0 0 0 12 70 1 0 0 0 0 13 40 1 0 0 0 0 13 72 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 34 64 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 38 40 1 0 0 0 0 38 66 1 0 0 0 0 39 41 2 0 0 0 0 39 67 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate

4.2 InChl

InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1

4.3 InChlKey

DBOVHQOUSDWAPQ-WTONXPSSSA-N

4.4 Canonical SMILES

C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O

4.5 lsomeric SMILES

C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 -7.10543e-15 0 0
M  V30 2 C -4.33013 0.5 0 0
M  V30 3 C -4.33013 1.5 0 0
M  V30 4 C -5.19615 2 0 0
M  V30 5 C -6.06218 1.5 0 0
M  V30 6 C -6.9282 2 0 0
M  V30 7 O -6.9282 3 0 0
M  V30 8 C -6.06218 3.5 0 0
M  V30 9 O -6.06218 4.5 0 0
M  V30 10 C -5.19615 3 0 0
M  V30 11 C -4.33013 3.5 0 0
M  V30 12 O -3.4641 3 0 0
M  V30 13 C -3.4641 2 0 0
M  V30 14 O -2.59808 1.5 0 0
M  V30 15 C -1.73205 2 0 0
M  V30 16 C -0.866025 1.5 0 0
M  V30 17 C 2.22045e-16 2 0 0
M  V30 18 C -4.44089e-16 3 0 0
M  V30 19 C -0.866025 3.5 0 0
M  V30 20 O -1.73205 3 0 0
M  V30 21 C -0.866025 4.5 0 0
M  V30 22 O -1.73205 5 0 0
M  V30 23 O 0.866025 3.5 0 0
M  V30 24 O 0.866025 1.5 0 0
M  V30 25 O -0.866025 0.5 0 0
M  V30 26 C -1.73205 -3.88578e-15 0 0
M  V30 27 O -2.59808 0.5 0 0
M  V30 28 C -1.73205 -1 0 0
M  V30 29 C -0.866025 -1.5 0 0
M  V30 30 C -0.866025 -2.5 0 0
M  V30 31 C -1.73205 -3 0 0
M  V30 32 C -2.59808 -2.5 0 0
M  V30 33 C -2.59808 -1.5 0 0
M  V30 34 O -3.4641 -1 0 0
M  V30 35 O -1.73205 -4 0 0
M  V30 36 C 2.44249e-15 -1 0 0
M  V30 37 C 0.866025 -1.5 0 0
M  V30 38 C 1.73205 -1 0 0
M  V30 39 C 1.73205 3.9968e-15 0 0
M  V30 40 C 0.866025 0.5 0 0
M  V30 41 C 0 0 0 0
M  V30 42 O 2.59808 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 13
M  V30 4 1 3 4
M  V30 5 1 4 10
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 2 8 9
M  V30 11 1 8 10
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 15 20
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 16 25
M  V30 21 1 17 18
M  V30 22 1 17 24
M  V30 23 1 18 19
M  V30 24 1 18 23
M  V30 25 1 19 20
M  V30 26 1 19 21
M  V30 27 1 21 22
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 26 28
M  V30 31 1 28 33
M  V30 32 2 28 29
M  V30 33 1 29 30
M  V30 34 1 29 36
M  V30 35 2 30 31
M  V30 36 1 31 32
M  V30 37 1 31 35
M  V30 38 2 32 33
M  V30 39 1 33 34
M  V30 40 1 36 41
M  V30 41 2 36 37
M  V30 42 1 37 38
M  V30 43 2 38 39
M  V30 44 1 38 42
M  V30 45 1 39 40
M  V30 46 2 40 41
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