CAS号:87205-99-0-二氢丹参酮I - Dihydrotanshinone I-科华智慧

1. 主信息

英文名:	Dihydrotanshinone I
中文名:	二氢丹参酮I
CAS编号:	87205-99-0
化学分子式：	C₁₈H₁₄O₃
化学分子量：	278.3 g/mol
SMILES：	CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C
来源：	土沉香丹参
结构类型：	二萜类
其它名称或标识：	(-)-dihydrotanshinone I (1R)-1,6-Dimethyl-1,2-dihydrophenanthro(1,2-b)furan-10,11-dione 15,16-dihydrotanshinone I 15,16-dihydrotanshinone-I dihydrotanshinone I

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%	320	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	1600	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 35 38 0 1 0 0 0 0 0999 V2000 2.4865 -2.1521 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 2.4806 -0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 2.7926 -0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -0.3058 -0.1596 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6515 0.1308 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -0.9197 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 -1.8071 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -0.8351 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 0.4237 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 1.4849 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 0.5106 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 -0.0469 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 1.6408 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 -0.7044 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -2.0021 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.9349 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -0.6967 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 1.7050 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 0.4964 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 1.6979 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -1.9586 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 0.1501 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 -2.4422 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 -2.0391 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -0.4991 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 1.0277 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 -0.4650 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -2.9841 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 -2.8835 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 2.6849 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6318 0.5089 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 2.6373 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 -2.5415 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -1.7553 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 -2.5625 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R)-1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione

4.2 InChl

InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1

4.3 InChlKey

HARGZZNYNSYSGJ-JTQLQIEISA-N

4.4 Canonical SMILES

CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C

4.5 lsomeric SMILES

C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.34368 -2.92837 0 0
M  V30 2 C 3.34339 -1.92837 0 0
M  V30 3 C 4.17779 -1.44566 0 0
M  V30 4 O 4.17752 -0.481285 0 0
M  V30 5 C 2.50727 -0.481762 0 0
M  V30 6 C 2.50754 -1.44613 0 0
M  V30 7 C 1.67197 -1.92885 0 0
M  V30 8 O 1.67226 -2.92885 0 0
M  V30 9 C 0.836123 -1.44661 0 0
M  V30 10 O -0.0297549 -1.94687 0 0
M  V30 11 C 0.835848 -0.482239 0 0
M  V30 12 C 1.67142 0.000477308 0 0
M  V30 13 C 1.67114 0.965433 0 0
M  V30 14 C 0.835297 1.44767 0 0
M  V30 15 C -0.000275563 0.964956 0 0
M  V30 16 C -0.835539 1.4472 0 0
M  V30 17 C -1.67053 0.964479 0 0
M  V30 18 C -1.67025 -0.000476974 0 0
M  V30 19 C -0.834988 -0.482716 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 C -0.835824 2.4472 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 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 12
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 20
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 15 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 16 21
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
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
白花丹参	Whiteflower Danshen	Salvia miltiorrhiza f. alba
楮实子	Broussonetiae Fructus	-
川木通	Armand Clematis Stem	Caulis Clematidis Armandii
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
甘西鼠尾草	Przewalsk Sage	Salvia przewalskii
红根草	Hispid Sage	Salvia prionitis
黄花鼠尾草	Yellowflower Sage	Salvia flava
戟叶鼠尾草	Hastateleaf Sage	Salvia bulleyana
栗色鼠尾草	Chestnut Sage	Salvia castanea
毛地黄鼠尾草	Foxglove-like Sage	Salvia digitaloides

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7. 相关靶点

基因靶点	靶点位置	参考文献
ACTA2	10q23.31	28257144
BIRC5	17q25.3	28257144
CCN2	6q23.2	28257144
COL1A1	17q21.33	28257144
HIF1A	14q23.2	30799630
MMP2	16q12.2	28257144
NFE2L2	2q31.2	30799630
SOX4	6p22.3	28257144
TEAD2	19q13.33	28257144
TGFB1	19q13.2	28257144

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8. 相关疾病

疾病名称	疾病类型	参考文献
Liver Cirrhosis	disease	28257144

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