CAS号:548-03-8-原金丝桃素 - Protohypericin-科华智慧

1. 主信息

英文名:	Protohypericin
中文名:	原金丝桃素
CAS编号:	548-03-8
化学分子式：	C₃₀H₁₈O₈
化学分子量：	506.5 g/mol
SMILES：	CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)C)C2=C1)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	protohypericin

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	10mg	HPLC≥98%	2560	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 56 62 0 0 0 0 0 0 0999 V2000 -4.9184 -0.0027 0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -0.0086 -0.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 4.8558 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 4.8543 -0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9049 2.4652 0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 2.4649 -0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 -2.7566 0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7644 -2.7611 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -0.0219 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 -0.0227 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 1.1922 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 1.1904 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 2.4236 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 2.4226 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -1.2244 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -1.2263 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 1.1862 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 1.1827 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 -1.2540 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -1.2578 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 -0.1036 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 -0.1080 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 3.6109 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 3.6091 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5464 2.3939 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 2.3895 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 -2.2418 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 -2.2433 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 3.5994 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 3.5959 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 -2.5544 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 -2.5590 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 -3.4398 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 -3.4434 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0483 -3.6174 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 -3.6224 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -4.4815 -2.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 -4.4859 2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -2.2254 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -2.2257 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 4.5192 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 4.5315 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6185 -4.5232 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -4.5298 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 -0.8901 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 -0.8965 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 5.5298 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 4.7512 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -4.8219 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -4.0775 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -5.3604 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -4.0839 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -5.3665 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -4.8232 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 1.6421 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1863 3.3948 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 45 1 0 0 0 0 2 22 1 0 0 0 0 2 46 1 0 0 0 0 3 23 1 0 0 0 0 3 47 1 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 25 1 0 0 0 0 5 55 1 0 0 0 0 6 26 1 0 0 0 0 6 56 1 0 0 0 0 7 31 2 0 0 0 0 8 32 2 0 0 0 0 9 10 2 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 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 27 2 0 0 0 0 16 20 1 0 0 0 0 16 28 2 0 0 0 0 17 21 1 0 0 0 0 17 25 2 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 33 1 0 0 0 0 27 39 1 0 0 0 0 28 34 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 38 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 49 1 0 0 0 0 37 50 1 0 0 0 0 37 51 1 0 0 0 0 38 52 1 0 0 0 0 38 53 1 0 0 0 0 38 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

9,11,13,16,18,20-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione

4.2 InChl

InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,33-38H,1-2H3

4.3 InChlKey

DPKVSJZTYNGFAW-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)C)C2=C1)O)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.788763 1.36223 0 0
M  V30 2 C 2.05324e-16 0.906833 0 0
M  V30 3 C -0.78534 1.36025 0 0
M  V30 4 C -1.57068 0.906833 0 0
M  V30 5 O -2.35944 1.36223 0 0
M  V30 6 C -1.57068 2.32701e-15 0 0
M  V30 7 C -2.35559 -0.452351 0 0
M  V30 8 C -2.3603 -1.36766 0 0
M  V30 9 C -3.14791 -1.8247 0 0
M  V30 10 C -3.14705 -2.73035 0 0
M  V30 11 C -2.36171 -3.18376 0 0
M  V30 12 C -1.56785 -2.73694 0 0
M  V30 13 C -1.57496 -1.82107 0 0
M  V30 14 C -0.77553 -1.3646 0 0
M  V30 15 C 0.0144996 -1.82072 0 0
M  V30 16 C 0.798701 -1.37256 0 0
M  V30 17 C 0.802684 -0.469343 0 0
M  V30 18 C 1.58689 -0.0211817 0 0
M  V30 19 C 2.3671 -0.47624 0 0
M  V30 20 C 2.36312 -1.37946 0 0
M  V30 21 O 3.14987 -1.83832 0 0
M  V30 22 C 1.57892 -1.82762 0 0
M  V30 23 C 1.57494 -2.73084 0 0
M  V30 24 C 0.790737 -3.179 0 0
M  V30 25 C 0.641504 -3.86097 0 0
M  V30 26 C 0.0152767 -4.16949 0 0
M  V30 27 C -0.616384 -3.87225 0 0
M  V30 28 C -0.777824 -3.19307 0 0
M  V30 29 C 0.0105173 -2.72394 0 0
M  V30 30 O -1.32334 -4.44648 0 0
M  V30 31 O 1.35865 -4.42242 0 0
M  V30 32 O 2.36169 -3.1897 0 0
M  V30 33 C 1.5909 0.889594 0 0
M  V30 34 C -0.78534 -0.453416 0 0
M  V30 35 C 0 -0 0 0
M  V30 36 O -2.36656 -4.07146 0 0
M  V30 37 O -3.91739 -1.38205 0 0
M  V30 38 O -3.12507 -0.00970837 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 35
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 34
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 38
M  V30 11 1 8 13
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 37
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 11 36
M  V30 18 1 12 28
M  V30 19 2 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 34
M  V30 23 1 15 29
M  V30 24 1 15 16
M  V30 25 1 16 22
M  V30 26 2 16 17
M  V30 27 1 17 18
M  V30 28 2 18 19
M  V30 29 1 18 33
M  V30 30 1 19 20
M  V30 31 2 20 21
M  V30 32 1 20 22
M  V30 33 2 22 23
M  V30 34 1 23 24
M  V30 35 1 23 32
M  V30 36 1 24 29
M  V30 37 2 24 25
M  V30 38 1 25 26
M  V30 39 1 25 31
M  V30 40 2 26 27
M  V30 41 1 27 28
M  V30 42 1 27 30
M  V30 43 2 28 29
M  V30 44 2 34 35
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
连翘	Weeping Forsythia Capsule	Fructus Forsythiae

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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