CAS号:981-15-7-臭椿酮 - Ailanthone-科华智慧

1. 主信息

英文名:	Ailanthone
中文名:	臭椿酮
CAS编号:	981-15-7
化学分子式：	C₂₀H₂₄O₇
化学分子量：	376.4 g/mol
SMILES：	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O)O3)O)(OC5)O)C)O
来源：	臭椿皮
结构类型：	二萜类
其它名称或标识：	ailanthone ailantone Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12beta)-

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%	1120	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 51 55 0 1 0 0 0 0 0999 V2000 -1.3019 1.6866 -1.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -2.7384 0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 3.0193 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 2.0703 1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 2.4533 1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 -3.6063 1.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 1.6549 1.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 -0.4645 -0.7888 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3088 0.5403 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2651 0.4515 -0.2363 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0708 1.8293 -0.4009 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5969 -1.8591 -0.9906 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5822 -0.6319 -0.1242 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6848 -1.0676 -0.2556 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3722 0.2828 -2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -1.8467 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 1.9234 0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0314 1.0608 0.9865 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3065 0.6911 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 -1.3978 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 1.1830 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 -1.2705 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 -2.6812 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 0.8525 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 -0.3793 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 0.7828 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 -2.5386 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 0.3767 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 -2.3701 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -1.2501 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -1.4988 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 0.0561 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 0.0734 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -1.4412 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -2.8906 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 2.8161 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 0.5880 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 -1.6521 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 -0.8020 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 0.7207 -2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 2.2331 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 1.1794 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 3.7639 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -0.5260 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1517 1.7344 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 -0.0932 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 2.8423 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 2.9041 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -3.4121 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 -2.6084 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -2.5921 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 11 1 0 0 0 0 3 43 1 0 0 0 0 4 17 1 0 0 0 0 4 47 1 0 0 0 0 5 18 1 0 0 0 0 5 48 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 19 26 2 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

4.2 InChl

InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1

4.3 InChlKey

WBBVXGHSWZIJST-RLQYZCPESA-N

4.4 Canonical SMILES

CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O)O3)O)(OC5)O)C)O

4.5 lsomeric SMILES

CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.26219 1.26366 0 0
M  V30 2 C 3.42617 1.74634 0 0
M  V30 3 C 3.42617 2.71169 0 0
M  V30 4 C 2.59015 3.19437 0 0
M  V30 5 O 2.59015 4.15972 0 0
M  V30 6 C 1.75413 2.71169 0 0
M  V30 7 C 1.75413 1.74634 0 0
M  V30 8 C 2.59015 1.26366 0 0
M  V30 9 C 2.59015 0.298311 0 0
M  V30 10 C 1.75413 -0.184366 0 0
M  V30 11 C 0.918106 0.298311 0 0
M  V30 12 C 0.918106 1.26366 0 0
M  V30 13 C 5.35879e-16 1.56197 0 0
M  V30 14 C 0.639204 1.83518 0 0
M  V30 15 C 1.25135 1.50578 0 0
M  V30 16 C 2.81332 2.64062 0 0
M  V30 17 C 1.37547 0.821804 0 0
M  V30 18 C 1.84953 0.886455 0 0
M  V30 19 C 2.19565 0.55613 0 0
M  V30 20 O 3.09914 0.896147 0 0
M  V30 21 O 2.15319 0.0795697 0 0
M  V30 22 O 0.682515 2.79956 0 0
M  V30 23 O -0.56742 0.780987 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 O -0.748556 2.17154 0 0
M  V30 26 C 0.918106 2.22902 0 0
M  V30 27 O 0.918106 3.19437 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
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 7
M  V30 8 1 6 27
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 26
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 21
M  V30 15 1 10 11
M  V30 16 1 11 17
M  V30 17 1 11 24
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 23
M  V30 22 1 13 25
M  V30 23 1 14 15
M  V30 24 1 14 22
M  V30 25 2 15 16
M  V30 26 1 15 17
M  V30 27 1 17 18
M  V30 28 1 18 19
M  V30 29 2 19 20
M  V30 30 1 19 21
M  V30 31 1 23 24
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
椿皮	Ailanthus bark, Tree of heaven bark	Cortex Tooe Sinensis

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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