CAS号:1362-42-1-洋艾素 - Absinthin-科华智慧

1. 主信息

英文名:	Absinthin
中文名:	洋艾素
CAS编号:	1362-42-1
化学分子式：	C₃₀H₄₀O₆
化学分子量：	496.6 g/mol
SMILES：	CC1C2CCC(C3C4C5C=C(C6(C4C(=C3C2OC1=O)C)C5C(CCC7C6OC(=O)C7C)(C)O)C)(C)O
来源：	-
结构类型：	N/A
其它名称或标识：	absynthin

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 76 82 0 1 0 0 0 0 0999 V2000 -2.3557 -2.2244 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 2.3822 -2.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 1.4685 2.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -1.9158 -0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 -4.0114 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 -2.9785 -1.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 0.0871 -0.4317 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5519 -0.0021 0.7132 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0962 1.5731 -0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0921 1.4256 0.6920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6742 2.1262 -0.4674 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6248 1.2841 0.5030 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7976 -0.9194 -0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9025 0.2264 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 2.1669 -1.0561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6449 -0.9014 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 1.4405 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 -0.2244 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -0.5777 0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4560 2.0930 1.5494 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5323 1.2782 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 0.5233 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -0.8673 0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5337 -1.9425 0.8355 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7911 -0.8333 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 3.5482 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 0.0177 -0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9555 2.2218 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -2.3783 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 0.9436 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -2.8628 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 3.5395 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 -1.0323 -0.4444 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2090 -2.0728 2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -2.0900 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3452 -0.5116 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.1553 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 1.7238 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 1.9078 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 3.2132 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 1.6620 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -1.0476 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 1.8438 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -0.2771 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 0.5709 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3975 1.9041 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9744 1.2393 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8737 0.0895 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 -1.3322 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 -2.1818 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 -1.0381 -3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 -1.7594 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -0.5366 -3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9581 3.4809 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 4.2320 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 4.0214 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 0.5999 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 2.8402 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 2.7725 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -2.6052 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -2.8753 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 -2.8259 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 1.2411 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 0.4273 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 2.7826 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 3.5836 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 4.1334 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 4.0384 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 -1.4663 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 1.9837 3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6418 -3.0718 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -1.9277 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 -1.3396 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 0.3059 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 -1.3084 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 -0.1475 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 31 1 0 0 0 0 2 15 1 0 0 0 0 2 65 1 0 0 0 0 3 20 1 0 0 0 0 3 70 1 0 0 0 0 4 23 1 0 0 0 0 4 35 1 0 0 0 0 5 31 2 0 0 0 0 6 35 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 41 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 21 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 28 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 31 1 0 0 0 0 24 34 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 69 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione

4.2 InChl

InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1

4.3 InChlKey

PZHWYURJZAPXAN-ILOFNVQHSA-N

4.4 Canonical SMILES

CC1C2CCC(C3C4C5C=C(C6(C4C(=C3C2OC1=O)C)C5C(CCC7C6OC(=O)C7C)(C)O)C)(C)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.10423 3.49125 0 0
M  V30 2 C 6.15883 3.04516 0 0
M  V30 3 C 5.3209 3.50468 0 0
M  V30 4 C 5.24278 4.45714 0 0
M  V30 5 C 4.44941 4.98991 0 0
M  V30 6 C 3.53821 4.70181 0 0
M  V30 7 C 3.19533 3.80978 0 0
M  V30 8 C 2.22864 3.80978 0 0
M  V30 9 C 1.26165 3.80978 0 0
M  V30 10 C 0.53678 3.39128 0 0
M  V30 11 C 0.53678 2.55427 0 0
M  V30 12 C 1.26165 2.13576 0 0
M  V30 13 C 2.22864 2.13576 0 0
M  V30 14 C 3.19533 2.13576 0 0
M  V30 15 C 3.67897 2.98554 0 0
M  V30 16 C 4.62494 2.84975 0 0
M  V30 17 O 5.03274 1.98547 0 0
M  V30 18 C 5.98074 2.10624 0 0
M  V30 19 O 6.69714 1.34496 0 0
M  V30 20 C 3.69115 1.28308 0 0
M  V30 21 C 0.778014 2.96001 0 0
M  V30 22 C -0.16795 3.09579 0 0
M  V30 23 C -0.86391 2.44087 0 0
M  V30 24 C -0.785793 1.48841 0 0
M  V30 25 C 0.00757595 0.95563 0 0
M  V30 26 C 0.918775 1.24373 0 0
M  V30 27 O 1.47435 0.466157 0 0
M  V30 28 C 0.906517 -0.302511 0 0
M  V30 29 O 1.22166 -1.29924 0 0
M  V30 30 C -0 -0 0 0
M  V30 31 C -0.850558 -0.607723 0 0
M  V30 32 C 0.0574913 4.11655 0 0
M  V30 33 O -0.939234 3.80141 0 0
M  V30 34 C -0.368528 2.03159 0 0
M  V30 35 C 3.29844 5.7193 0 0
M  V30 36 O 2.53715 5.00291 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 18
M  V30 3 1 2 3
M  V30 4 1 3 16
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 35
M  V30 10 1 6 36
M  V30 11 1 7 15
M  V30 12 1 7 8
M  V30 13 1 8 13
M  V30 14 1 8 9
M  V30 15 1 9 21
M  V30 16 1 9 10
M  V30 17 2 10 11
M  V30 18 1 11 12
M  V30 19 1 11 34
M  V30 20 1 12 26
M  V30 21 1 12 13
M  V30 22 1 12 21
M  V30 23 1 13 14
M  V30 24 2 14 15
M  V30 25 1 14 20
M  V30 26 1 15 16
M  V30 27 1 16 17
M  V30 28 1 17 18
M  V30 29 2 18 19
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 32
M  V30 33 1 22 33
M  V30 34 1 23 24
M  V30 35 1 24 25
M  V30 36 1 25 30
M  V30 37 1 25 26
M  V30 38 1 26 27
M  V30 39 1 27 28
M  V30 40 2 28 29
M  V30 41 1 28 30
M  V30 42 1 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
白蒿	Sievers Wormwood	Artemisia sieversiana
中亚苦蒿	Common Wormwood	Artemisia absinthium

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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