CAS号:77573-43-4-巨大戟醇-5,20-缩丙酮

1. 主信息

英文名:	CID 92044469
中文名:	巨大戟醇-5,20-缩丙酮
CAS编号:	77573-43-4
化学分子式：	C₂₃H₃₂O₅
化学分子量：	388.5 g/mol
SMILES：	CC1CC2C(C2(C)C)C3C=C4COC(OC4C5(C1(C3=O)C=C(C5O)C)O)(C)C
来源：	大戟科甘遂
结构类型：	-
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	-
科华智慧	20mg	HPLC≥98%	3200	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 60 64 0 1 0 0 0 0 0999 V2000 0.2511 0.2887 -1.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -0.6390 -0.7952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 0.4174 2.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 2.8288 -1.9363 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 -2.7292 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 -1.2593 0.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5296 -0.1916 -0.1589 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7342 -1.6698 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -1.0526 0.5319 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8148 0.7544 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 1.3480 0.2785 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8798 1.8405 -0.4847 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6487 0.7977 -0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0026 0.2617 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 -2.2937 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0558 -2.2660 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -0.2929 0.1751 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2404 -1.9645 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 2.4689 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 2.0793 -0.8131 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0506 -1.6101 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 2.7687 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 2.8802 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 -2.5236 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 3.9935 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6221 -1.5118 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5763 -0.7991 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -1.9245 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 -1.4442 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 0.3253 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -0.9843 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 0.2104 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 1.2734 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 2.4590 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 -3.3831 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 -1.9653 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 -2.0635 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 -3.3407 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 -2.1195 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4345 -1.8093 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 0.2372 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 -2.9117 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 2.9247 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 1.8532 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 2.2844 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 3.0630 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 3.6951 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 0.0296 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 -2.1090 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -3.5095 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 4.4658 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 4.7635 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 3.6224 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 3.5890 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -1.4608 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.4824 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 0.1051 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -2.4366 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 -1.0537 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -2.6194 -1.3146 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 17 1 0 0 0 0 2 26 1 0 0 0 0 3 14 2 0 0 0 0 4 20 1 0 0 0 0 4 54 1 0 0 0 0 5 24 1 0 0 0 0 5 26 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 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 24 49 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 27 1 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4S,6R,13S,14R,16R,18R)-4,5-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

4.2 InChl

InChI=1S/C23H32O5/c1-11-9-22-12(2)7-15-16(20(15,3)4)14(18(22)25)8-13-10-27-21(5,6)28-19(13)23(22,26)17(11)24/h8-9,12,14-17,19,24,26H,7,10H2,1-6H3/t12-,14+,15-,16+,17+,19-,22+,23?/m1/s1

4.3 InChlKey

ONMDPPVVEFWDOD-VMUSEIHCSA-N

4.4 Canonical SMILES

CC1CC2C(C2(C)C)C3C=C4COC(OC4C5(C1(C3=O)C=C(C5O)C)O)(C)C

4.5 lsomeric SMILES

C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C4COC(O[C@H]4C5([C@@]1(C3=O)C=C([C@@H]5O)C)O)(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.17448 0.487593 0 0
M  V30 2 C -1.95196 -0.487335 0 0
M  V30 3 C -2.73379 -1.11083 0 0
M  V30 4 C -2.73379 -2.11083 0 0
M  V30 5 C -1.95196 -2.73431 0 0
M  V30 6 C -2.88283 -3.09966 0 0
M  V30 7 C -3.81371 -3.465 0 0
M  V30 8 C -3.03188 -4.08849 0 0
M  V30 9 C -0.977033 -2.51179 0 0
M  V30 10 C -0.230646 -2.51179 0 0
M  V30 11 C 0.297129 -1.98402 0 0
M  V30 12 C 0.943519 -2.35721 0 0
M  V30 13 O 1.58991 -1.98402 0 0
M  V30 14 C 1.58991 -1.23763 0 0
M  V30 15 O 0.943519 -0.864438 0 0
M  V30 16 C 0.297129 -1.23763 0 0
M  V30 17 C -0.230646 -0.709856 0 0
M  V30 18 C -0.977033 -0.709856 0 0
M  V30 19 C -0.54315 -1.61083 0 0
M  V30 20 O 0.45685 -1.61083 0 0
M  V30 21 C -1.20768 -4.44089e-16 0 0
M  V30 22 C -0.60384 0.438715 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 O 0.951057 0.309017 0 0
M  V30 25 C -0.60384 1.43872 0 0
M  V30 26 O -0.296597 -1.70768 0 0
M  V30 27 C 2.58991 -1.23763 0 0
M  V30 28 C 2.08991 -0.371606 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 4
M  V30 5 1 4 6
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 9
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 9 19
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 11 16
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 27
M  V30 20 1 14 28
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 23
M  V30 24 1 17 18
M  V30 25 1 17 26
M  V30 26 1 18 19
M  V30 27 1 18 21
M  V30 28 2 19 20
M  V30 29 2 21 22
M  V30 30 1 22 23
M  V30 31 1 22 25
M  V30 32 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

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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