CAS号:33570-04-6-白果内酯 - Bilobalide-科华智慧

1. 主信息

英文名:	Bilobalide
中文名:	白果内酯
CAS编号:	33570-04-6
化学分子式：	C₁₅H₁₈O₈
化学分子量：	326.30 g/mol
SMILES：	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O
来源：	银杏
结构类型：	倍半萜类
其它名称或标识：	(-)-bilobalide bilobalide

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%	80	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 41 44 0 1 0 0 0 0 0999 V2000 0.2655 -0.8708 2.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 2.0995 -0.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -2.6047 0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 1.2514 1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.7385 -2.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 0.6624 2.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 -3.4337 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6087 1.0391 -1.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -0.3685 0.1850 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0279 0.3027 0.5053 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3297 0.8309 0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8741 1.7789 0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5220 1.9430 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -1.3812 1.3025 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4406 -1.2676 -1.0429 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6807 0.6312 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -0.1259 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 0.0858 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 -2.5573 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 1.0351 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 0.2527 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -0.4956 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 1.9313 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 2.4445 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 2.9481 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 1.8959 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 -1.5841 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -1.6482 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 -1.0198 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 -0.2759 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 2.1985 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 -0.7817 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 0.7639 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 0.6206 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 -0.3062 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 -1.4872 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4718 -0.5635 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 2.7622 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 1.7932 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 2.2434 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 -1.3835 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

4.2 InChl

InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1

4.3 InChlKey

MOLPUWBMSBJXER-YDGSQGCISA-N

4.4 Canonical SMILES

CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O

4.5 lsomeric SMILES

CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.11117 0.371699 0 0
M  V30 2 C 3.41882 -0.266389 0 0
M  V30 3 C 3.13828 -1.16516 0 0
M  V30 4 C 4.05691 -0.958738 0 0
M  V30 5 C 2.52005 0.01416 0 0
M  V30 6 C 1.76662 -0.5505 0 0
M  V30 7 C 0.973961 -0 0 0
M  V30 8 C 1.27493 0.926292 0 0
M  V30 9 C 2.21416 0.929465 0 0
M  V30 10 C 3.00611 0.331904 0 0
M  V30 11 C 3.80587 0.93128 0 0
M  V30 12 O 4.72509 0.644349 0 0
M  V30 13 O 3.49998 1.84658 0 0
M  V30 14 C 2.50386 1.84731 0 0
M  V30 15 O 1.71096 2.39762 0 0
M  V30 16 C 0.969293 1.84178 0 0
M  V30 17 O 0.0500714 2.12872 0 0
M  V30 18 O 3.00454 -0.631058 0 0
M  V30 19 C 0.486981 1.49877 0 0
M  V30 20 C -0.300971 0.926292 0 0
M  V30 21 O -1.21963 1.22478 0 0
M  V30 22 O -0 -0 0 0
M  V30 23 O 3.1305 -1.81246 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 9
M  V30 6 1 5 6
M  V30 7 1 5 23
M  V30 8 1 6 7
M  V30 9 1 7 22
M  V30 10 1 7 8
M  V30 11 1 8 16
M  V30 12 1 8 9
M  V30 13 1 8 19
M  V30 14 1 9 14
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 10 18
M  V30 18 2 11 12
M  V30 19 1 11 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 2 16 17
M  V30 24 1 19 20
M  V30 25 2 20 21
M  V30 26 1 20 22
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
银杏叶	Ginkgo Folium	-

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7. 相关靶点

基因靶点	靶点位置	参考文献
ACTB	7p22.1	22297164
DPYSL2	8p21.2	22297164
GAPDH	12p13.31	22297164
HMOX1	22q12.3	22297164
IL1B	2q14.1	25256700
MAPK14	6p21.31	25256700
MAPK3	16p11.2	25256700
MAPK8	10q11.22	25256700
NFE2L2	2q31.2	22297164
TNF	6p21.33	25256700

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8. 相关疾病

疾病名称	疾病类型	参考文献
Brain Ischemia	disease	25256700
Brain Ischemia	disease	22297164
Reperfusion Injury	disease	25256700

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