CAS号:182426-37-5-双白术内酯 - Biatractylolide-科华智慧

1. 主信息

英文名:	Biatractylolide
中文名:	双白术内酯
CAS编号:	182426-37-5
化学分子式：	C₃₀H₃₈O₄
化学分子量：	462.6 g/mol
SMILES：	CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)C45CC6(CCCC(=C)C6CC4=C(C(=O)O5)C)C)C
来源：	-
结构类型：	倍半萜类
其它名称或标识：	biatractylolide

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%	2240	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 72 77 0 1 0 0 0 0 0999 V2000 -0.6273 -1.1218 -1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 1.1209 1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -3.2215 -1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 3.2212 1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -0.4909 -0.4521 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3744 0.4901 0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8191 0.4368 -0.6898 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8189 -0.4368 0.6895 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4348 0.1552 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 -0.1560 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 -0.8384 0.0835 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3151 0.8383 -0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9725 -1.6352 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 1.6342 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 -1.4131 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 1.4125 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 0.8031 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 -0.8017 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 1.6631 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -1.6637 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 -0.5838 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6860 0.5846 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 -2.7716 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 2.7711 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 0.1976 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -0.1964 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 0.1355 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6829 -0.1349 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 -2.4392 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 2.4388 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 -4.1589 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 4.1583 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -0.9362 1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0507 0.9387 -1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -0.5462 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 1.0525 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -1.0534 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 0.5453 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -1.6248 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 1.6250 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 -0.7601 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -2.3634 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 2.3629 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 0.7593 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 1.8923 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 0.4669 -2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -0.4645 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 -1.8908 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 1.3961 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 2.0522 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 2.5024 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -2.5028 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7455 -2.0521 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 -1.3968 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 0.7735 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 -0.8163 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 0.8176 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9621 -0.7722 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8321 1.1553 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 -0.3699 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6557 0.3702 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8314 -1.1547 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -4.8183 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 -4.5342 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -4.2324 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 4.2310 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 4.5349 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 4.8172 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 -1.4483 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 -0.7133 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 1.4512 -2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 0.7166 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 30 1 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 16 1 0 0 0 0 14 24 2 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 25 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 26 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 27 1 0 0 0 0 21 33 2 0 0 0 0 22 28 1 0 0 0 0 22 34 2 0 0 0 0 23 29 1 0 0 0 0 23 31 1 0 0 0 0 24 30 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 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 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4aR,8aS,9aR)-9a-[(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-yl]-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one

4.2 InChl

InChI=1S/C30H38O4/c1-17-9-7-11-27(5)15-29(23(13-21(17)27)19(3)25(31)33-29)30-16-28(6)12-8-10-18(2)22(28)14-24(30)20(4)26(32)34-30/h21-22H,1-2,7-16H2,3-6H3/t21-,22+,27+,28-,29-,30+

4.3 InChlKey

RBJDJJGMGHKQMI-IBROYFQSSA-N

4.4 Canonical SMILES

CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)C45CC6(CCCC(=C)C6CC4=C(C(=O)O5)C)C)C

4.5 lsomeric SMILES

CC1=C2C[C@@H]3C(=C)CCC[C@]3(C[C@]2(OC1=O)[C@]45C[C@]6(CCCC(=C)[C@@H]6CC4=C(C(=O)O5)C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.58828 -5.48911 0 0
M  V30 2 C -1.96694 -4.79905 0 0
M  V30 3 C -2.16001 -3.89077 0 0
M  V30 4 C -2.96417 -3.42648 0 0
M  V30 5 C -2.96417 -2.49791 0 0
M  V30 6 C -3.76834 -2.03363 0 0
M  V30 7 C -4.5725 -2.49791 0 0
M  V30 8 C -3.76834 -1.10505 0 0
M  V30 9 C -2.96417 -0.640769 0 0
M  V30 10 C -2.16001 -1.10505 0 0
M  V30 11 C -2.16001 -2.03363 0 0
M  V30 12 C -1.35584 -2.49791 0 0
M  V30 13 C -1.35584 -3.42648 0 0
M  V30 14 O -0.665776 -4.04782 0 0
M  V30 15 C -1.04346 -4.89611 0 0
M  V30 16 O -0.579174 -5.70028 0 0
M  V30 17 C 0.827363 -0.421563 0 0
M  V30 18 C 1.0677 -1.31849 0 0
M  V30 19 C 1.96463 -1.55883 0 0
M  V30 20 C 2.20496 -2.45576 0 0
M  V30 21 C 3.10189 -2.69609 0 0
M  V30 22 C 3.75849 -2.03949 0 0
M  V30 23 C 3.51816 -1.14256 0 0
M  V30 24 C 4.17476 -0.485959 0 0
M  V30 25 C 2.62123 -0.902227 0 0
M  V30 26 C 2.38089 -0.00529542 0 0
M  V30 27 C 1.48396 0.235037 0 0
M  V30 28 C 1.0624 1.0624 0 0
M  V30 29 C 0.145261 0.917139 0 0
M  V30 30 O -0.511339 1.57374 0 0
M  V30 31 O 0 0 0 0
M  V30 32 C 1.48396 1.88976 0 0
M  V30 33 C 1.30803 -2.21542 0 0
M  V30 34 C -1.35584 -1.56934 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 2 2 3
M  V30 4 1 3 13
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 11
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 11 34
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 17
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 17 27
M  V30 22 1 17 31
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 25
M  V30 26 1 19 20
M  V30 27 1 19 33
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 2 23 24
M  V30 32 1 23 25
M  V30 33 1 25 26
M  V30 34 1 26 27
M  V30 35 2 27 28
M  V30 36 1 28 29
M  V30 37 1 28 32
M  V30 38 2 29 30
M  V30 39 1 29 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
白术	rhizome of Largehead Atractylodes	Rhizoma Atractylodis macrocephalae

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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