CAS号:60-54-8-四环素 - Tetracycline-科华智慧

1. 主信息

英文名:	Tetracycline
中文名:	四环素
CAS编号:	60-54-8
化学分子式：	C₂₂H₂₄N₂O₈
化学分子量：	444.4 g/mol
SMILES：	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
来源：	-
结构类型：	-
其它名称或标识：	4 Epitetracycline 4-Epitetracycline Achromycin Achromycin V Hostacyclin

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≥95%	80	点击购买	2-8℃	现货	-
科华智慧	5g	90%	48	点击购买	2-8℃	现货	-
科华智慧	25g	90%	96	点击购买	2-8℃	现货	-
科华智慧	100g	90%	288	点击购买	2-8℃	现货	-
科华智慧	500g	90%	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 56 59 0 1 0 0 0 0 0999 V2000 2.5914 -0.7645 2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -2.7046 -1.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -0.4970 3.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 1.9068 1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.3311 2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 0.6557 -2.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 2.6293 0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 3.3074 -1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -1.3482 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 3.4533 -0.7408 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 -1.4318 0.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9469 -1.7735 0.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2355 -1.4889 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 -0.4377 1.2383 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7293 -1.1214 -0.9234 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3269 -2.0242 -0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9837 -0.6463 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -0.5394 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 1.0072 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 -0.7450 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 0.3303 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 0.3160 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.3778 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 0.3627 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -2.9795 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 -0.6881 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -2.7162 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -1.0834 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 1.5087 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 2.7992 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 0.4527 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 1.5517 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -2.4445 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -2.6960 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 -2.2862 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -0.5560 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -1.7393 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 -3.9344 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 -3.2257 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -2.5533 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -0.0850 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -3.5467 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -1.5409 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -2.8806 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 -3.4612 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -2.9353 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -1.6178 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -0.0146 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -1.3965 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 1.4349 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 1.1584 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 0.4811 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 2.4352 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 2.9930 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 4.4375 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 3.3010 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

4.2 InChl

InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1

4.3 InChlKey

NWXMGUDVXFXRIG-WESIUVDSSA-N

4.4 Canonical SMILES

CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

4.5 lsomeric SMILES

C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.02494 -2.70711 0 0
M  V30 2 C -1.73205 -2 0 0
M  V30 3 C -2.59808 -1.5 0 0
M  V30 4 C -3.4641 -2 0 0
M  V30 5 C -4.33013 -1.5 0 0
M  V30 6 C -5.19615 -2 0 0
M  V30 7 C -6.06218 -1.5 0 0
M  V30 8 O -6.9282 -2 0 0
M  V30 9 C -6.06218 -0.5 0 0
M  V30 10 C -5.19615 1.77636e-15 0 0
M  V30 11 C -4.33013 -0.5 0 0
M  V30 12 C -3.4641 1.55431e-15 0 0
M  V30 13 O -3.4641 1 0 0
M  V30 14 C -2.59808 -0.5 0 0
M  V30 15 C -1.73205 4.44089e-16 0 0
M  V30 16 C -0.866025 -0.5 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -1.66533e-15 -2 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 C 0.866025 -0.5 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 O 1.44329e-15 1 0 0
M  V30 23 O -1.73205 1 0 0
M  V30 24 O -4.33013 0.5 0 0
M  V30 25 O -5.19615 1 0 0
M  V30 26 C -6.9282 4.44089e-16 0 0
M  V30 27 O -6.9282 1 0 0
M  V30 28 N -7.79423 -0.5 0 0
M  V30 29 N -5.19615 -3 0 0
M  V30 30 C -6.06218 -3.5 0 0
M  V30 31 C -4.33013 -3.5 0 0
M  V30 32 O -2.65593 -2.38268 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 17
M  V30 3 1 2 3
M  V30 4 1 2 32
M  V30 5 1 3 14
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 11
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 6 29
M  V30 12 2 7 8
M  V30 13 1 7 9
M  V30 14 2 9 10
M  V30 15 1 9 26
M  V30 16 1 10 11
M  V30 17 1 10 25
M  V30 18 1 11 12
M  V30 19 1 11 24
M  V30 20 2 12 13
M  V30 21 1 12 14
M  V30 22 2 14 15
M  V30 23 1 15 16
M  V30 24 1 15 23
M  V30 25 1 16 21
M  V30 26 2 16 17
M  V30 27 1 17 18
M  V30 28 2 18 19
M  V30 29 1 19 20
M  V30 30 2 20 21
M  V30 31 1 21 22
M  V30 32 2 26 27
M  V30 33 1 26 28
M  V30 34 1 29 30
M  V30 35 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

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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