CAS号:15291-76-6-银杏内酯C - 1,7-Dihydroxy-ginkgolide A-科华智慧

1. 主信息

英文名:	1,7-Dihydroxy-ginkgolide A
中文名:	银杏内酯C
CAS编号:	15291-76-6
化学分子式：	C₂₀H₂₄O₁₁
化学分子量：	440.4 g/mol
SMILES：	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O
来源：	银杏
结构类型：	二萜类
其它名称或标识：	BN 52022 BN-52022 ginkgolide C

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	20mg	HPLC≥98%	240	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 55 60 0 1 0 0 0 0 0999 V2000 -0.4647 0.2941 -1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 2.6713 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 -2.0102 -1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -0.1296 1.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 2.1376 -0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 -1.6695 1.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 2.3363 1.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 -2.1595 1.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 3.1183 -1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -3.9077 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0621 -1.1731 0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 0.3082 0.6124 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1657 -0.4837 -0.1476 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7584 0.9476 -0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7561 1.5122 1.2787 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3818 0.4945 -0.1425 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2434 0.8948 -0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9761 -0.3315 1.5598 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5706 -0.6753 -1.5374 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2432 1.1814 1.2165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2183 0.5519 1.3669 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5113 -1.9123 0.2498 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2328 2.3552 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.0918 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 -0.2251 -0.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5402 -2.7476 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 -0.5647 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 1.0217 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 -1.1591 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8645 -0.7400 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8842 0.1556 -1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 1.7308 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 1.2508 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 -0.3314 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -0.5777 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 0.5302 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 1.4528 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -2.3280 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -1.1191 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 2.1042 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 -1.7628 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 2.7872 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 1.3150 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 1.9078 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7901 0.6746 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 -0.9915 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 -1.1207 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -2.1819 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -1.5966 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 -0.0058 -2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -1.1039 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6496 0.9107 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 0.5375 -2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4079 -0.7196 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6993 -3.0894 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 22 1 0 0 0 0 8 55 1 0 0 0 0 9 23 2 0 0 0 0 10 26 2 0 0 0 0 11 27 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 25 39 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,3R,6R,7S,8S,9R,10S,11R,12S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

4.2 InChl

InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1

4.3 InChlKey

AMOGMTLMADGEOQ-PYLUGNSCSA-N

4.4 Canonical SMILES

CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O

4.5 lsomeric SMILES

C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.01381 -1.2957 0 0
M  V30 2 C 2.1516 -1.75088 0 0
M  V30 3 C 2.01318 -2.71509 0 0
M  V30 4 O 2.71252 -3.39444 0 0
M  V30 5 O 1.05338 -2.8814 0 0
M  V30 6 C 0.59862 -2.01998 0 0
M  V30 7 C 1.27736 -1.32128 0 0
M  V30 8 C 0.799994 -0.461877 0 0
M  V30 9 C 0.925656 0.504182 0 0
M  V30 10 O 1.77196 0.961678 0 0
M  V30 11 O 0.0833919 0.911333 0 0
M  V30 12 C -0.595628 0.212769 0 0
M  V30 13 C -0.131062 -0.640444 0 0
M  V30 14 C -0.257008 -1.60636 0 0
M  V30 15 O -1.10331 -2.06386 0 0
M  V30 16 C -0.799994 -1.38563 0 0
M  V30 17 C -1.70823 -0.946588 0 0
M  V30 18 C -1.58228 0.019333 0 0
M  V30 19 O -2.28395 0.677512 0 0
M  V30 20 C -3.42218 -1.87278 0 0
M  V30 21 C -4.27916 -2.33587 0 0
M  V30 22 C -3.44962 -2.84649 0 0
M  V30 23 C -3.88528 -1.0158 0 0
M  V30 24 C -1.67854 -1.67109 0 0
M  V30 25 C -2.2215 -0.923753 0 0
M  V30 26 O -3.19649 -0.923753 0 0
M  V30 27 O -1.67854 -0.176421 0 0
M  V30 28 C -0.799994 -0.461877 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 O -1.97982 -2.59835 0 0
M  V30 31 O 1.94865 -0.630228 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 3
M  V30 4 2 3 4
M  V30 5 1 3 5
M  V30 6 1 5 6
M  V30 7 1 6 14
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 7 31
M  V30 11 1 8 13
M  V30 12 1 8 29
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 12
M  V30 17 1 12 18
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 13 16
M  V30 21 1 14 15
M  V30 22 1 16 28
M  V30 23 1 16 17
M  V30 24 1 16 24
M  V30 25 1 17 18
M  V30 26 1 17 20
M  V30 27 1 18 19
M  V30 28 1 20 21
M  V30 29 1 20 22
M  V30 30 1 20 23
M  V30 31 1 24 25
M  V30 32 1 24 30
M  V30 33 2 25 26
M  V30 34 1 25 27
M  V30 35 1 27 28
M  V30 36 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