CAS号:5304-71-2-藤黄酸B - CID 550587-科华智慧

1. 主信息

英文名:	CID 550587
中文名:	藤黄酸B
CAS编号:	5304-71-2
化学分子式：	C₃₃H₃₆O₈
化学分子量：	560.6 g/mol
SMILES：	CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)C)C
来源：	藤黄
结构类型：	呫吨酮类
其它名称或标识：	morellic acid

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥95%	1600	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 77 82 0 1 0 0 0 0 0999 V2000 2.8520 0.7168 0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -0.0514 0.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 -1.5858 0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 -4.1191 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 1.0041 -0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -3.6312 -0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 0.4861 -3.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 2.7369 -3.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -0.9179 0.8980 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6085 -0.5437 2.3308 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4100 -0.5241 0.1467 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3597 0.8027 2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 -1.6924 2.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -2.5217 1.6379 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8478 -2.3978 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 -1.5555 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -3.2177 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 -0.3809 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 2.0247 2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 1.0818 2.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 -2.9229 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 -0.5565 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -1.9057 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 0.0653 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 0.3949 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 -2.3073 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 1.3332 -2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 0.0006 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 -1.3523 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 1.8548 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 2.5593 -1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0328 -1.7568 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 1.6102 -2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6468 0.6684 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 2.3650 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9372 -0.8045 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8580 1.3817 -2.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5990 1.2559 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 3.6212 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 4.0637 3.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 4.7178 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 -0.3970 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -2.3442 3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 -1.3360 3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 -3.2197 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -4.2966 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -1.3351 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 0.3290 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 2.9566 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0543 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 2.0548 3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 0.3951 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 2.0784 2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 1.0298 4.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -0.7606 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 2.0554 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 2.4347 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 2.3403 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 3.1459 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 3.1877 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 -2.8022 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3337 -4.1944 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 1.6242 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9317 -1.0962 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 1.0080 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8763 1.2478 -2.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 2.4566 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 2.3288 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6503 1.1165 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4351 0.7911 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8327 0.6858 -3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 3.2325 3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 4.4687 3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 4.8369 3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 4.3889 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 5.5116 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 5.1514 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 33 1 0 0 0 0 7 71 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 17 46 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 3 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 30 35 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 36 2 0 0 0 0 32 61 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

4.2 InChl

InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)

4.3 InChlKey

COVMVPHACFXMAX-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)C)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.261353 2.39033 0 0
M  V30 2 C -0.428677 1.99194 0 0
M  V30 3 C -0.428677 1.19517 0 0
M  V30 4 C -1.11871 0.796778 0 0
M  V30 5 C -1.11871 -1.81097e-15 0 0
M  V30 6 C -0.559353 -0.322943 0 0
M  V30 7 C -0.559353 -0.968828 0 0
M  V30 8 C -1.11871 -1.29177 0 0
M  V30 9 C -1.67806 -0.968828 0 0
M  V30 10 C -1.67806 -0.322943 0 0
M  V30 11 O -2.23741 -2.85943e-15 0 0
M  V30 12 C -2.79677 -0.322943 0 0
M  V30 13 C -1.7166 0.118862 0 0
M  V30 14 C -1.98022 -0.322943 0 0
M  V30 15 C -3.03405 -0.730882 0 0
M  V30 16 C -3.03405 -1.29598 0 0
M  V30 17 C -2.79677 -0.968828 0 0
M  V30 18 C -2.23741 -1.29177 0 0
M  V30 19 O -2.23741 -2.08855 0 0
M  V30 20 C -3.92983 -0.220903 0 0
M  V30 21 O -4.6372 -0.416495 0 0
M  V30 22 C -3.71889 0.15295 0 0
M  V30 23 O -3.26491 0.805476 0 0
M  V30 24 C -2.37223 0.805476 0 0
M  V30 25 C -2.08357 1.48023 0 0
M  V30 26 C -2.87906 1.33626 0 0
M  V30 27 C -4.09891 0.352571 0 0
M  V30 28 C -4.52623 0.311847 0 0
M  V30 29 C -4.77516 0.661556 0 0
M  V30 30 C -5.20248 0.620832 0 0
M  V30 31 C -4.59677 1.05199 0 0
M  V30 32 O -4.84569 1.4017 0 0
M  V30 33 O -4.16944 1.09271 0 0
M  V30 34 O -1.11871 -2.08855 0 0
M  V30 35 C 3.81257e-16 -1.29177 0 0
M  V30 36 C 0.559353 -0.968828 0 0
M  V30 37 C 0.559353 -0.322943 0 0
M  V30 38 O -0 -0 0 0
M  V30 39 C 0.957742 0.367087 0 0
M  V30 40 C 1.35613 -0.322943 0 0
M  V30 41 C -1.11871 2.39033 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 41
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 38
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 35
M  V30 12 1 8 9
M  V30 13 1 8 34
M  V30 14 1 9 18
M  V30 15 2 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 22
M  V30 20 1 12 13
M  V30 21 1 13 24
M  V30 22 1 13 14
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 15 20
M  V30 26 2 16 17
M  V30 27 1 17 18
M  V30 28 2 18 19
M  V30 29 2 20 21
M  V30 30 1 20 22
M  V30 31 1 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 24 25
M  V30 35 1 24 26
M  V30 36 1 27 28
M  V30 37 2 28 29
M  V30 38 1 29 30
M  V30 39 1 29 31
M  V30 40 2 31 32
M  V30 41 1 31 33
M  V30 42 2 35 36
M  V30 43 1 36 37
M  V30 44 1 37 38
M  V30 45 1 37 39
M  V30 46 1 37 40
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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