CAS号:3606-45-9-二氢血根碱 - Dihydrosanguinarine-科华智慧

1. 主信息

英文名:	Dihydrosanguinarine
中文名:	二氢血根碱
CAS编号:	3606-45-9
化学分子式：	C₂₀H₁₅NO₄
化学分子量：	333.3 g/mol
SMILES：	CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	dihydro-sanguinarine dihydrosanguinarine

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%	768	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 40 45 0 1 0 0 0 0 0999 V2000 4.4734 -1.7850 -0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9829 0.0271 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 -1.8526 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 0.3689 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -1.3947 0.1971 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3858 -0.1218 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -0.4395 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -1.5547 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 1.0316 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 0.8521 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 0.0066 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 -0.6213 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.3127 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 2.2926 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 1.8954 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6786 0.4114 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 2.4302 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -1.9958 1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -1.1026 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 1.6790 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 1.4899 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -0.8883 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 0.3742 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8453 -1.3673 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2084 -1.0479 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -1.5523 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 -2.5287 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 3.2022 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 2.8978 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 3.4336 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -1.9798 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -1.4729 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 -3.0447 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 -2.1234 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 2.4901 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 2.4810 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3695 -1.5541 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -1.9672 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8295 -1.2781 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7649 -1.3100 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene

4.2 InChl

InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3

4.3 InChlKey

CIUHLXZTZWTVFL-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59591 1.66176 0 0
M  V30 2 N 3.46179 1.16151 0 0
M  V30 3 C 4.30694 1.64916 0 0
M  V30 4 C 5.15179 1.16106 0 0
M  V30 5 C 5.1515 0.185317 0 0
M  V30 6 C 5.99584 -0.302484 0 0
M  V30 7 C 6.84098 0.18516 0 0
M  V30 8 C 6.84128 1.1609 0 0
M  V30 9 C 5.99694 1.6487 0 0
M  V30 10 O 6.84179 3.11106 0 0
M  V30 11 C 7.68613 2.62326 0 0
M  V30 12 O 7.68643 1.64855 0 0
M  V30 13 C 4.30635 -0.302327 0 0
M  V30 14 C 3.4615 0.18577 0 0
M  V30 15 C 2.61665 -0.301362 0 0
M  V30 16 C 1.77207 0.186252 0 0
M  V30 17 C 0.927498 -0.301362 0 0
M  V30 18 C 0.927498 -1.27659 0 0
M  V30 19 C 1.77207 -1.76421 0 0
M  V30 20 C 2.61665 -1.27659 0 0
M  V30 21 C 3.4615 -1.76469 0 0
M  V30 22 C 4.30635 -1.27756 0 0
M  V30 23 O 1.54198e-16 -1.57795 0 0
M  V30 24 C -0.573226 -0.788977 0 0
M  V30 25 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 14
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 13
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 8 12
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 13 22
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 17 25
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 18 23
M  V30 26 2 19 20
M  V30 27 1 20 21
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 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
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
白屈菜	Chelidonii Herba	-
对叶元胡	Ledeour Corydalis	Corydalis ledebouriana
红花绿绒蒿	Redflower Meconopsis	Meconopsis punicea
花菱草	California Poppy	Eschscholzia californica
菊花黄连	Yellowflower Corydalis	Corydalis pallida
巨紫荆	Gigantic Corydalis	Corydalis gigantea
苦地丁	all - grass of Bunge Corydalis	Herba Corydalis bungeae
四季青	Purpleflower Holly Leaf	Folium Llicis Chinensis
围栏球果紫堇	Few-flowered Fumitory	Fumaria vaillantii

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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