CAS号:126054-77-1-苍术苷A - Atractyloside A-科华智慧

1. 主信息

英文名:	Atractyloside A
中文名:	苍术苷A
CAS编号:	126054-77-1
化学分子式：	C₂₁H₃₆O₁₀
化学分子量：	448.5 g/mol
SMILES：	CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	苍术
结构类型：	倍半萜类
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	20mg	HPLC≥98%	960	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 67 69 0 1 0 0 0 0 0999 V2000 3.8684 -2.3884 -0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9674 2.6344 -1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -0.7548 -0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 2.0378 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -2.3005 2.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 0.9548 0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -2.5839 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1395 -1.7438 1.7112 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9608 0.9999 1.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 3.6570 -0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 0.5370 -0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9754 -0.4116 0.7247 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7854 -1.9214 0.4432 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3774 0.6952 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -0.3598 -1.9555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4452 1.8701 0.0116 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3740 -0.0739 1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 -2.2475 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.7907 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -0.3215 -2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 1.3667 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 -2.7071 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 2.7640 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 1.0974 -2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 -1.2842 -3.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -0.3249 -0.5734 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2159 -1.3597 0.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6251 -0.9013 0.6786 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8478 1.4550 0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6186 0.5358 1.2002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7275 2.8701 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 0.1924 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -0.1030 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 0.7392 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 1.6708 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -0.0605 -2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 -0.6595 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.1751 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 -1.8862 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -3.3424 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 -1.8764 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 -2.5244 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 -2.5352 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.7858 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 2.2270 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 3.6050 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 3.2085 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -1.7352 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1973 1.1739 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 1.7947 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 1.5079 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -1.0489 -3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 -2.3210 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -1.2331 -4.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 3.4367 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -0.2985 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -1.5661 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 -2.8072 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 -1.0058 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3446 1.5176 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 0.5621 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 2.8708 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7099 3.3273 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 -2.4243 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 -1.6864 2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3606 0.9935 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 4.5508 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 48 1 0 0 0 0 2 16 1 0 0 0 0 2 55 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 21 2 0 0 0 0 5 22 1 0 0 0 0 5 58 1 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 7 27 1 0 0 0 0 7 64 1 0 0 0 0 8 28 1 0 0 0 0 8 65 1 0 0 0 0 9 30 1 0 0 0 0 9 66 1 0 0 0 0 10 31 1 0 0 0 0 10 67 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one

4.2 InChl

InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21+/m1/s1

4.3 InChlKey

QNBLVYVBWDIWDM-BSLJOXIBSA-N

4.4 Canonical SMILES

CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.68188 -1.65181 0 0
M  V30 2 C 6.01833 -0.903681 0 0
M  V30 3 C 5.24591 -0.268565 0 0
M  V30 4 C 4.29034 -0.56332 0 0
M  V30 5 C 3.4641 -1.33227e-15 0 0
M  V30 6 C 3.38937 0.997204 0 0
M  V30 7 C 4.12242 1.67738 0 0
M  V30 8 C 5.11125 1.52833 0 0
M  V30 9 C 5.61125 0.662309 0 0
M  V30 10 C 6.60946 0.602505 0 0
M  V30 11 C 6.86105 -0.36533 0 0
M  V30 12 O 7.79192 -0.730671 0 0
M  V30 13 C 6.01222 1.96222 0 0
M  V30 14 O 6.08695 2.95942 0 0
M  V30 15 O 5.18598 2.52554 0 0
M  V30 16 C 2.59808 -0.5 0 0
M  V30 17 C 2.09808 -1.36603 0 0
M  V30 18 C 3.09808 -1.36603 0 0
M  V30 19 O 1.73205 -9.99201e-16 0 0
M  V30 20 C 0.866025 -0.5 0 0
M  V30 21 C 0.866025 -1.5 0 0
M  V30 22 C 5.55112e-16 -2 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -0.866025 -0.5 0 0
M  V30 25 O -0 -0 0 0
M  V30 26 C -1.73205 -1.33227e-15 0 0
M  V30 27 O -2.59808 -0.5 0 0
M  V30 28 O -1.73205 -2 0 0
M  V30 29 O 8.88178e-16 -3 0 0
M  V30 30 O 1.73205 -2 0 0
M  V30 31 O 5.15315 -1.40513 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 2 31
M  V30 5 1 3 9
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 5 16
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 8 13
M  V30 14 1 8 15
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 2 11 12
M  V30 18 1 13 14
M  V30 19 1 16 17
M  V30 20 1 16 18
M  V30 21 1 16 19
M  V30 22 1 19 20
M  V30 23 1 20 25
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 21 30
M  V30 27 1 22 23
M  V30 28 1 22 29
M  V30 29 1 23 24
M  V30 30 1 23 28
M  V30 31 1 24 25
M  V30 32 1 24 26
M  V30 33 1 26 27
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
北沙参	root of Coastal Glehnia	Radix Glehniae
苍术	Rhizome of Swordlike Atractylodes	Rhizoma Atractylodis

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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