CAS号:73340-41-7-3-羟基-9,10-二甲氧基紫檀烷（苜蓿紫檀素）

1. 主信息

英文名:	Astrapterocarpan
中文名:	3-羟基-9,10-二甲氧基紫檀烷（苜蓿紫檀素）
CAS编号:	73340-41-7
化学分子式：	C₁₇H₁₆O₅
化学分子量：	300.30 g/mol
SMILES：	COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O)OC
来源：	-
结构类型：	黄烷类/异黄烷类/黄烷醇类
其它名称或标识：	-

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%	1920	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 38 41 0 1 0 0 0 0 0999 V2000 -0.3023 -0.2504 1.7136 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 1.8518 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 -1.8258 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 -0.7248 -0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -1.6252 -1.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 2.0063 0.9604 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7678 0.7223 1.5687 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0468 1.4392 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 2.7120 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 0.1269 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 0.1670 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 0.7122 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 2.0060 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 -0.5843 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -1.0432 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 1.2598 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 -0.0266 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 0.1161 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -1.6271 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 -1.0504 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -2.8039 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 -1.5582 -1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.6852 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 0.9425 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 3.5423 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 3.1449 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 3.0063 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -1.5120 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.6881 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 0.5658 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -2.5360 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 -2.6505 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 -3.7881 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -2.7886 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -2.4232 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 -0.9601 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1892 -2.0486 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -2.3283 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol

4.2 InChl

InChI=1S/C17H16O5/c1-19-13-6-5-10-12-8-21-14-7-9(18)3-4-11(14)15(12)22-16(10)17(13)20-2/h3-7,12,15,18H,8H2,1-2H3/t12-,15-/m0/s1

4.3 InChlKey

UOVGCLXUTLXAEC-WFASDCNBSA-N

4.4 Canonical SMILES

COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O)OC

4.5 lsomeric SMILES

COC1=C(C2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.50273 0.568363 0 0
M  V30 2 O 6.71829 -0.00136428 0 0
M  V30 3 C 5.87876 0.483529 0 0
M  V30 4 C 5.03908 -0.00110586 0 0
M  V30 5 C 4.19909 0.483864 0 0
M  V30 6 C 4.19928 1.45397 0 0
M  V30 7 C 5.03947 1.93861 0 0
M  V30 8 C 5.87895 1.45364 0 0
M  V30 9 C 2.51961 1.45431 0 0
M  V30 10 C 1.67961 1.93928 0 0
M  V30 11 O 0.839933 1.45464 0 0
M  V30 12 C 0.83974 0.484533 0 0
M  V30 13 C 1.67923 -0.000436285 0 0
M  V30 14 C 2.51941 0.484199 0 0
M  V30 15 O 3.35941 -0.000771123 0 0
M  V30 16 C 1.67898 -0.969939 0 0
M  V30 17 C 0.839236 -1.45447 0 0
M  V30 18 C -0.000251889 -0.969503 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O -0.881266 -1.47785 0 0
M  V30 21 O 5.03901 -0.970609 0 0
M  V30 22 C 5.92467 -1.365 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 21
M  V30 7 1 5 15
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 9
M  V30 11 2 7 8
M  V30 12 1 9 14
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 19
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 13 16
M  V30 20 1 14 15
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 18 20
M  V30 25 1 21 22
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
降真香	Odorate Rosewood Equivalent plant: Dalbergia sisso	Dalbergia odorifera
苦木	Indian Quassiawood	Picrasma quassioides [Syn. Picrasma ailanthoides]
苦树皮	Indian Quassiawood Bark	Picrasma quassioides [Syn. Picrasma ailanthoides]
苜蓿	Alfalfa	Medicago sativa

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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