CAS号:71963-77-4-- - CID 20054835-科华智慧

1. 主信息

英文名:	CID 20054835
中文名:	-
CAS编号:	71963-77-4
化学分子式：	C₁₆H₂₆O₅
化学分子量：	298.37 g/mol
SMILES：	C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3C24[C@H]1CCC(O3)(OO4)C)OC)C
来源：	-
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)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	50	2-8℃	现货	-
科华智慧	250mg	HPLC≥98%	280	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 47 50 0 1 0 0 0 0 0999 V2000 -0.8138 0.4861 1.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 1.3667 -1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 1.6891 -0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 1.8121 1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 0.5311 -1.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 -0.2453 0.4876 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3568 -1.3453 0.2073 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0519 -0.8687 0.9833 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8219 -2.4935 -0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0197 0.6990 -0.7132 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5349 -2.0096 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 0.2495 1.1983 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6881 -0.7906 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -3.0777 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0461 1.6623 0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1247 0.5764 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 1.1718 -0.0243 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8398 -3.6254 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -0.2843 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 3.0204 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 1.4760 -2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 -1.7856 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -1.3095 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -2.0903 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.1409 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 -2.4879 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -1.6393 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 0.8730 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 -1.5054 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -0.7278 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 -3.8625 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 -3.5530 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 0.8557 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 0.4909 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 2.0340 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -4.0190 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -3.2873 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -4.4532 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -0.8502 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 0.5444 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -0.9349 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 3.7974 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 3.0196 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 3.3137 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 0.9270 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 2.1027 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 2.0979 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4S,5R,8S,9R,10S,12R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

4.2 InChl

InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15?,16?/m1/s1

4.3 InChlKey

SXYIRMFQILZOAM-TZJWZIBYSA-N

4.4 Canonical SMILES

C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3C24[C@H]1CCC(O3)(OO4)C)OC)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.03516 2.58988 0 0
M  V30 2 C -1.76099 1.55371 0 0
M  V30 3 C -2.18786 1.18867 0 0
M  V30 4 C -2.16862 0.62733 0 0
M  V30 5 C -1.71774 0.292389 0 0
M  V30 6 C -2.40039 0.75781 0 0
M  V30 7 C -2.46213 1.58171 0 0
M  V30 8 O -1.85648 2.14368 0 0
M  V30 9 C -0.928239 1.60776 0 0
M  V30 10 C -0.928239 0.535919 0 0
M  V30 11 C -1.20944 1.44756 0 0
M  V30 12 C -0.672021 2.23581 0 0
M  V30 13 C 0.279337 2.30711 0 0
M  V30 14 C 0.928239 1.60776 0 0
M  V30 15 O 7.13988e-16 2.14368 0 0
M  V30 16 O 0.928239 0.535919 0 0
M  V30 17 O 0 0 0 0
M  V30 18 C 1.96356 1.33035 0 0
M  V30 19 O -3.45988 1.9733 0 0
M  V30 20 C -4.29788 1.30502 0 0
M  V30 21 C -3.32863 0.221891 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 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 21
M  V30 10 1 7 8
M  V30 11 1 7 19
M  V30 12 1 8 9
M  V30 13 1 9 15
M  V30 14 1 9 10
M  V30 15 1 10 17
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 1 14 18
M  V30 23 1 16 17
M  V30 24 1 19 20
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