CAS号:71911-90-5-Terretonin - Terretonin-科华智慧

1. 主信息

英文名:	Terretonin
中文名:	Terretonin
CAS编号:	71911-90-5
化学分子式：	C₂₆H₃₂O₉
化学分子量：	488.5 g/mol
SMILES：	CC1(C(=O)CCC2(C1=C(C(=O)C3(C2(CC(=C)C4(C3C(=O)OC(C4=O)(C)C(=O)OC)C)O)C)O)C)C
来源：	微生物
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	5mg	HPLC≥98%	2700	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 70 0 1 0 0 0 0 0999 V2000 0.4839 0.7188 -1.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5168 -1.1535 1.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 -2.5320 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -3.0159 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.8391 -0.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -2.1770 1.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4830 0.8108 -0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 -0.2077 -1.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 -2.1389 -1.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 0.8713 -0.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2259 -0.2525 0.8235 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5208 0.8282 -0.0074 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3344 -0.1850 0.5760 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0019 1.2188 0.7886 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3642 2.2525 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 -0.6174 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 1.5149 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 2.3881 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -1.5643 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -0.7500 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 -0.2124 2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.5870 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -1.6974 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 1.6927 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 1.0540 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -1.2582 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.5358 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 0.6116 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -0.2058 0.2427 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3461 -1.3829 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -1.5432 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 3.5876 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4595 0.1965 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3863 -0.9845 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3979 -0.8292 -3.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 -0.4590 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 3.0218 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 2.4945 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 2.4994 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 0.9231 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 0.7808 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 -0.5371 2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -0.8890 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 1.4252 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 1.3013 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 2.6696 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8257 2.6499 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 1.7146 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -0.1296 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 0.7225 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0452 2.4064 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 1.7696 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -1.5025 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -2.3790 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 -0.7649 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 -1.4877 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -1.1496 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 -2.6040 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 3.8201 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 4.4002 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 -3.5811 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 0.6251 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9984 0.9370 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1126 -0.6748 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9475 -0.1062 -3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0327 -1.7050 -2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 -1.1087 -3.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 49 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 19 2 0 0 0 0 4 23 1 0 0 0 0 4 61 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 28 2 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 32 2 0 0 0 0 19 23 1 0 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (2S,4aS,4bR,10aR,10bR,12aS)-6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-4a,9,10,11-tetrahydronaphtho[1,2-h]isochromene-2-carboxylate

4.2 InChl

InChI=1S/C26H32O9/c1-12-11-26(33)22(4)10-9-13(27)21(2,3)15(22)14(28)17(29)24(26,6)16-18(30)35-25(7,20(32)34-8)19(31)23(12,16)5/h16,28,33H,1,9-11H2,2-8H3/t16-,22+,23+,24-,25-,26+/m0/s1

4.3 InChlKey

CYHGEJACRPDZDP-RSQIKLETSA-N

4.4 Canonical SMILES

CC1(C(=O)CCC2(C1=C(C(=O)C3(C2(CC(=C)C4(C3C(=O)OC(C4=O)(C)C(=O)OC)C)O)C)O)C)C

4.5 lsomeric SMILES

C[C@@]12CCC(=O)C(C1=C(C(=O)[C@]3([C@]2(CC(=C)[C@@]4([C@@H]3C(=O)O[C@](C4=O)(C)C(=O)OC)C)O)C)O)(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.53012 -4.09923 0 0
M  V30 2 C -4.2191 -3.41026 0 0
M  V30 3 C -5.06292 -2.92308 0 0
M  V30 4 O -5.90674 -3.41026 0 0
M  V30 5 C -5.06292 -1.94872 0 0
M  V30 6 C -4.2191 -1.46154 0 0
M  V30 7 C -3.37528 -1.94872 0 0
M  V30 8 C -3.37528 -2.92308 0 0
M  V30 9 C -2.53146 -3.41026 0 0
M  V30 10 C -1.68764 -2.92308 0 0
M  V30 11 O -0.84382 -3.41026 0 0
M  V30 12 C -1.68764 -1.94872 0 0
M  V30 13 C -2.53146 -1.46154 0 0
M  V30 14 C -2.53146 -0.487179 0 0
M  V30 15 C -1.68764 -8.65405e-16 0 0
M  V30 16 C -1.68764 0.974359 0 0
M  V30 17 C -0.84382 -0.487179 0 0
M  V30 18 C -0.84382 -1.46154 0 0
M  V30 19 C 2.16351e-16 -1.94872 0 0
M  V30 20 O 1.08176e-15 -2.92308 0 0
M  V30 21 O 0.84382 -1.46154 0 0
M  V30 22 C 0.84382 -0.487179 0 0
M  V30 23 C -0 -0 0 0
M  V30 24 O 5.94966e-16 0.974359 0 0
M  V30 25 C 1.81818 -0.487179 0 0
M  V30 26 C 1.331 0.35664 0 0
M  V30 27 O 2.30536 0.35664 0 0
M  V30 28 O 0.84382 1.20046 0 0
M  V30 29 C 1.331 2.04428 0 0
M  V30 30 C -0.84382 0.487179 0 0
M  V30 31 O -4.2191 -0.487179 0 0
M  V30 32 C -0.84382 -2.4359 0 0
M  V30 33 O -2.53146 -4.38462 0 0
M  V30 34 C -3.37528 -0.974359 0 0
M  V30 35 C -5.11929 -3.78313 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 1 2 3
M  V30 4 1 2 35
M  V30 5 2 3 4
M  V30 6 1 3 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 13
M  V30 10 1 7 8
M  V30 11 1 7 34
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 33
M  V30 15 2 10 11
M  V30 16 1 10 12
M  V30 17 1 12 18
M  V30 18 1 12 13
M  V30 19 1 12 32
M  V30 20 1 13 14
M  V30 21 1 13 31
M  V30 22 1 14 15
M  V30 23 2 15 16
M  V30 24 1 15 17
M  V30 25 1 17 23
M  V30 26 1 17 18
M  V30 27 1 17 30
M  V30 28 1 18 19
M  V30 29 2 19 20
M  V30 30 1 19 21
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 22 25
M  V30 34 1 22 26
M  V30 35 2 23 24
M  V30 36 2 26 27
M  V30 37 1 26 28
M  V30 38 1 28 29
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