CAS号:107438-79-9-银杏内酯J - CID 24721483-科华智慧

1. 主信息

英文名:	CID 24721483
中文名:	银杏内酯J
CAS编号:	107438-79-9
化学分子式：	C₂₀H₂₄O₁₀
化学分子量：	424.4 g/mol
SMILES：	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)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：	(1R,4aR,5R,7aS,9S,10R,11S)-11-tert-butyl-1,4b,10-trihydroxy-5-methyltetrahydro-4bH,9H-9,4a-(epoxymethano)cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-2,6,13(1H,5H)-trione BN 52024 BN-52024 ginkgolide J ginkgolide J dihydrate

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%	800	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 54 59 0 1 0 0 0 0 0999 V2000 -0.4870 0.2856 -1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 2.6594 0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 -2.0414 -1.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 -0.2147 1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 2.0713 -0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 2.2837 1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -2.1273 1.7191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 3.1341 -1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 -3.8282 -0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -1.3329 0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 0.3165 0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1189 -0.5235 -0.1308 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7831 0.9414 -0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7806 1.5030 1.2613 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3591 0.4121 -0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2614 0.8442 -0.0737 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9510 -0.3445 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -0.7437 -1.4975 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2606 1.1427 1.1720 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2017 0.5183 1.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3872 -1.9498 0.3284 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2786 2.3567 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 -0.2381 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 -0.3205 -0.6328 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3028 -2.7354 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 -0.6825 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 0.8324 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -1.2833 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -0.9322 -1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9038 -0.0032 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 1.7304 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 1.1509 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 -0.3709 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 -1.3776 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -0.7381 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 0.5143 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 1.4123 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -2.4473 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -1.1990 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 1.9990 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 2.7642 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 1.1561 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 1.7074 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 0.4310 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 -1.1765 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -1.1674 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 -2.3240 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -1.7729 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -0.2176 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -1.3346 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 0.7366 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 0.3752 -2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 -0.9053 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -3.0652 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 19 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 54 1 0 0 0 0 8 22 2 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 23 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 17 20 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 24 39 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 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,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-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/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17?,18+,19-,20-/m1/s1

4.3 InChlKey

LMEHVEUFNRJAAV-XNSMQBOTSA-N

4.4 Canonical SMILES

CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)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]5C3(C2)[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 30 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.41279 0.952101 0 0
M  V30 2 C 2.41279 0.0169076 0 0
M  V30 3 C 3.16877 -0.532343 0 0
M  V30 4 O 4.05819 -0.243352 0 0
M  V30 5 O 2.88001 -1.42105 0 0
M  V30 6 C 1.94557 -1.42105 0 0
M  V30 7 C 1.65681 -0.532343 0 0
M  V30 8 C 0.72237 -0.532343 0 0
M  V30 9 C -0.0652183 -0.980537 0 0
M  V30 10 O -1.67916 -0.0352674 0 0
M  V30 11 O -0.0708655 -1.88671 0 0
M  V30 12 C 0.711076 -2.34468 0 0
M  V30 13 C 0.433612 -1.42105 0 0
M  V30 14 C 1.18959 -1.9703 0 0
M  V30 15 C -0.498152 -1.40877 0 0
M  V30 16 C -0.830978 -2.30978 0 0
M  V30 17 C -0.0520274 -2.88382 0 0
M  V30 18 O -0.0613486 -3.81565 0 0
M  V30 19 C -1.75113 -2.5853 0 0
M  V30 20 C -2.55017 -3.11836 0 0
M  V30 21 C -2.61229 -2.15985 0 0
M  V30 22 C -0.685031 -4.18337 0 0
M  V30 23 C -1.26126 -1.94791 0 0
M  V30 24 C -1.99509 -1.40712 0 0
M  V30 25 O -2.88236 -1.69195 0 0
M  V30 26 O -1.70609 -0.518597 0 0
M  V30 27 C -0.763347 -0.538963 0 0
M  V30 28 O 0 0 0 0
M  V30 29 O -1.27089 -2.91136 0 0
M  V30 30 O 1.36782 0.357078 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 30
M  V30 11 1 8 13
M  V30 12 1 8 28
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 17
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 13 15
M  V30 21 1 15 27
M  V30 22 1 15 16
M  V30 23 1 15 23
M  V30 24 1 16 17
M  V30 25 1 16 19
M  V30 26 1 17 18
M  V30 27 1 19 20
M  V30 28 1 19 21
M  V30 29 1 19 22
M  V30 30 1 23 24
M  V30 31 1 23 29
M  V30 32 2 24 25
M  V30 33 1 24 26
M  V30 34 1 26 27
M  V30 35 1 27 28
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