CAS号:548-04-9-金丝桃素 - Hypericin-科华智慧

1. 主信息

英文名:	Hypericin
中文名:	金丝桃素
CAS编号:	548-04-9
化学分子式：	C₃₀H₁₆O₈
化学分子量：	504.4 g/mol
SMILES：	CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
来源：	元宝草贯叶连翘
结构类型：	醌类
其它名称或标识：	1,3,4,6,8,13-hexahydroxy-10,11-dimethylphenanthro(1,10,9,8-opqra)perylene-7,14-dione hipericin hypericin hypericum red mono-(123I)iodohypericin

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%	600	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	3600	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 61 0 0 0 0 0 0 0999 V2000 -4.8804 0.0371 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 0.0337 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 -4.9318 -0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -4.9326 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9165 -2.4757 -0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 -2.4791 0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 2.5267 -0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 2.5231 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 0.0010 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 0.0005 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 1.2339 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 1.2329 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -1.2310 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 -1.2321 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 2.4632 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 2.4626 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -2.4687 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -2.4692 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 1.2000 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.1980 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 -1.2138 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -1.2160 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 0.0013 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 -0.0013 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 3.6507 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 3.6499 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -3.6509 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 -3.6520 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 2.4670 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 2.4644 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 -2.4092 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -2.4119 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 3.6601 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 3.6582 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 -3.6238 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 -3.6259 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 4.7804 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 4.7802 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 4.5084 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 4.5063 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 -4.5555 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -4.5464 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 5.0289 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 5.6856 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 4.5296 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1614 4.5309 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 5.0276 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 5.6857 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2359 -0.7588 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 -0.7928 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -4.9142 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 -5.5804 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -3.4039 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 -3.4068 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 49 1 0 0 0 0 2 24 1 0 0 0 0 2 50 1 0 0 0 0 3 27 1 0 0 0 0 3 51 1 0 0 0 0 4 28 1 0 0 0 0 4 52 1 0 0 0 0 5 31 1 0 0 0 0 5 53 1 0 0 0 0 6 32 1 0 0 0 0 6 54 1 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 23 2 0 0 0 0 19 29 1 0 0 0 0 20 24 2 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 31 2 0 0 0 0 22 24 1 0 0 0 0 22 32 2 0 0 0 0 25 33 2 0 0 0 0 25 37 1 0 0 0 0 26 34 2 0 0 0 0 26 38 1 0 0 0 0 27 35 2 0 0 0 0 28 36 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 38 47 1 0 0 0 0 38 48 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-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione

4.2 InChl

InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,33-38H,1-2H3

4.3 InChlKey

YDOIFHVUBCIUHF-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)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 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0332784 2.53866 0 0
M  V30 2 C 0.737512 2.13267 0 0
M  V30 3 C 1.47609 2.5595 0 0
M  V30 4 C 2.21501 2.13331 0 0
M  V30 5 O 2.91882 2.54004 0 0
M  V30 6 C 2.21536 1.28028 0 0
M  V30 7 C 2.95429 0.85409 0 0
M  V30 8 C 2.95463 0.00106648 0 0
M  V30 9 C 3.43678 -0.445803 0 0
M  V30 10 C 3.38802 -1.10138 0 0
M  V30 11 C 2.84506 -1.472 0 0
M  V30 12 C 2.21677 -1.27858 0 0
M  V30 13 C 2.21606 -0.425765 0 0
M  V30 14 C 1.4775 0.000639946 0 0
M  V30 15 C 1.47679 0.85345 0 0
M  V30 16 C 0.738229 1.27986 0 0
M  V30 17 C -0.000347797 0.853024 0 0
M  V30 18 C -0.739273 1.27922 0 0
M  V30 19 C -1.47785 0.852384 0 0
M  V30 20 C -1.4775 -0.000639946 0 0
M  V30 21 O -2.18131 -0.407378 0 0
M  V30 22 C -0.738577 -0.426832 0 0
M  V30 23 C -0.738229 -1.27986 0 0
M  V30 24 C 0.000695595 -1.70605 0 0
M  V30 25 C 0.147292 -2.34705 0 0
M  V30 26 C 0.739848 -2.63209 0 0
M  V30 27 C 1.33216 -2.34654 0 0
M  V30 28 C 1.4782 -1.70541 0 0
M  V30 29 C 0.739273 -1.27922 0 0
M  V30 30 C 0.738925 -0.426192 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 O 1.99928 -2.87808 0 0
M  V30 33 O -0.519373 -2.87917 0 0
M  V30 34 O -1.44204 -1.68659 0 0
M  V30 35 C -0.73962 2.0921 0 0
M  V30 36 O 2.97266 -2.31539 0 0
M  V30 37 O 4.23063 -0.133733 0 0
M  V30 38 O 3.65809 1.26083 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 16
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 15
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 1 14 30
M  V30 22 2 14 15
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 17 31
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 18 35
M  V30 29 1 19 20
M  V30 30 2 20 21
M  V30 31 1 20 22
M  V30 32 1 22 31
M  V30 33 2 22 23
M  V30 34 1 23 24
M  V30 35 1 23 34
M  V30 36 1 24 29
M  V30 37 2 24 25
M  V30 38 1 25 26
M  V30 39 1 25 33
M  V30 40 2 26 27
M  V30 41 1 27 28
M  V30 42 1 27 32
M  V30 43 2 28 29
M  V30 44 1 29 30
M  V30 45 2 30 31
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
遍地锦	Wight’s StJohn’swort Equivalent plant: Hypericum e	Hypericum wightianum
垂盆草	all - grass of Stringy stonecrop	Herba Sedi sarmentosi
大萼金丝桃	Rose-of-Sharon	Hypericum calycinum
地耳草	all - grass of Japanese St. Johnswort	Herba Hyperici Japonici
贯叶金丝桃	Herbahypericiperforati	-
贯叶连翘	Common StJohn’swort	Hypericum perforatum
贯叶连翘	-	-
连翘	Weeping Forsythia Capsule	Fructus Forsythiae
小连翘	Erect StJohn’swort	Hypericum erectum
扬子小连翘	Faber’s StJohn’swort	Hypericum faberi

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7. 相关靶点

基因靶点	靶点位置	参考文献
ZFYVE9	1p32.3	31867163

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8. 相关疾病

疾病名称

疾病类型

参考文献

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