CAS号:20086-06-0-黄独素B；黄药子素B

1. 主信息

英文名:	Diosbulbin B
中文名:	黄独素B；黄药子素B
CAS编号:	20086-06-0
化学分子式：	C₁₉H₂₀O₆
化学分子量：	344.4 g/mol
SMILES：	CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6
来源：	黄药
结构类型：	二萜类
其它名称或标识：	diosbulbin B

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%	400	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 45 50 0 1 0 0 0 0 0999 V2000 -1.8903 0.6174 1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 2.0881 -0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 -0.9321 -1.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 1.7440 -1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 1.3603 -2.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2659 0.5073 -1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -0.7599 0.9148 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3342 -0.7339 0.1710 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2885 0.3015 0.8645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5154 0.6973 1.0850 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5770 1.6620 1.0802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3712 1.5068 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 0.3680 0.1126 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0680 -2.0644 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -1.3221 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -1.8058 -0.6823 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3270 -0.9820 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 -0.6280 0.8479 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0972 -1.5184 2.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 1.5538 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 0.3755 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 -0.4537 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 -1.4759 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1981 0.7338 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 -0.8399 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -0.3658 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -0.0639 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 2.4342 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 1.0302 2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 2.4777 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2808 1.1813 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -2.6371 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -2.6680 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -2.4137 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -1.0469 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -2.7401 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 -0.9178 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -1.3683 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -1.2273 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -1.3493 2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 -2.5989 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -1.2233 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -2.5434 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 1.7723 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1710 -1.1844 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3R,5S,6R,8R,11R,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione

4.2 InChl

InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11+,12+,13+,14-,15+,18-,19+/m0/s1

4.3 InChlKey

QEANLIISUSNNDX-YHPVUIEZSA-N

4.4 Canonical SMILES

CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6

4.5 lsomeric SMILES

C[C@@]12C[C@@H](O[C@@]13C[C@@H]([C@H]4[C@H]2C[C@@H]5C[C@H]4C(=O)O5)OC3=O)C6=COC=C6

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.09387 -0.686846 0 0
M  V30 2 C -3.09385 0.286359 0 0
M  V30 3 C -2.13833 -0.0241273 0 0
M  V30 4 C -1.54778 0.788672 0 0
M  V30 5 O -2.1383 1.6015 0 0
M  V30 6 C -3.09382 1.29105 0 0
M  V30 7 C -3.96394 1.79341 0 0
M  V30 8 C -4.83408 1.29109 0 0
M  V30 9 C -4.8341 0.286395 0 0
M  V30 10 C -3.96399 -0.215968 0 0
M  V30 11 C -3.96399 -1.22069 0 0
M  V30 12 C -4.8341 -1.72306 0 0
M  V30 13 C -5.70422 -1.22069 0 0
M  V30 14 C -5.70422 -0.215968 0 0
M  V30 15 C -6.13928 -0.969513 0 0
M  V30 16 O -7.11409 -0.969513 0 0
M  V30 17 O -5.70422 -1.72306 0 0
M  V30 18 O -4.33172 2.1612 0 0
M  V30 19 C -3.59615 2.16119 0 0
M  V30 20 O -3.10952 3.00399 0 0
M  V30 21 C -0.572964 0.788651 0 0
M  V30 22 C 3.29633e-05 1.57728 0 0
M  V30 23 O 0.927128 1.27603 0 0
M  V30 24 C 0.927108 0.301214 0 0
M  V30 25 C 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 10
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 21
M  V30 8 1 5 6
M  V30 9 1 6 19
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 8 18
M  V30 14 1 9 14
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 2 15 16
M  V30 23 1 15 17
M  V30 24 1 18 19
M  V30 25 2 19 20
M  V30 26 1 21 25
M  V30 27 2 21 22
M  V30 28 1 22 23
M  V30 29 1 23 24
M  V30 30 2 24 25
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
鬼针草	all-grass of Spanishneedles	Herba Bidentis
黄药子	rhizome of Airpotato Yam	Rhizoma Dioscoreae bulbiferae
漏芦	Uniflower Swisscentaury Root	Radix Rhapontici

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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