CAS号:193153-04-7-Otamixaban - Otamixaban-科华智慧

1. 主信息

英文名:	Otamixaban
中文名:	Otamixaban
CAS编号:	193153-04-7
化学分子式：	C₂₅H₂₆N₄O₄
化学分子量：	446.5 g/mol
SMILES：	CC(C(CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]
来源：	合成化合物
结构类型：	-
其它名称或标识：	2-(3-carbamimidoylbenzyl)-3-(4-(1-oxypyridin-4-yl)benzoylamino)butyric acid methyl ester 2-(R)-(3-carbamimidoylbenzyl)-3-(R)-(4-(1-oxypyridin-4-yl)benzoylamino)butyric acid methyl ester benzenepropanoic acid, 3-((Z)-aminoiminomethyl)-alpha-((1R)-1-((4-(1-oxido-4-pyridinyl)benzoyl)amino)ethyl)-, methyl ester, (alphaR)- FXV 673 FXV-673

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	10mg	97%	3056	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 59 61 0 1 0 0 0 0 0999 V2000 1.5973 0.1381 -1.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 0.9142 -2.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 3.5612 1.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9842 -2.7421 0.0343 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3349 2.0036 -0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3618 -3.5677 0.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -3.5504 -0.9003 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9117 -2.0570 0.0843 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7942 1.6427 -0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6264 2.6506 -0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8131 0.6574 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 3.7035 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1728 0.0372 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 0.8711 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 -1.1536 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 2.5233 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 0.6545 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7649 -1.7272 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 1.7247 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3432 0.0808 2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -1.1100 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 1.8029 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 0.8966 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 0.2248 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1173 -2.9697 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 -0.6368 -2.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 1.0529 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 0.1466 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 -0.5547 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1657 -0.9937 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 -0.8657 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3360 -1.7424 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 -1.6158 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 2.2184 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 3.1871 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 1.1841 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -0.1401 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 3.2621 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 4.4680 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 4.2066 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 1.1277 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -1.6208 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8383 1.5836 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 0.5623 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6686 -1.5124 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 2.4440 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 0.8260 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -1.3740 -3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -1.1646 -2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 0.0170 -3.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 1.1680 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 -0.5017 -1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 -0.8053 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 -0.5228 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5896 -4.4340 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0836 -3.1908 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 -4.4049 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8579 -2.1256 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8151 -1.8914 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 41 1 0 0 0 0 6 25 1 0 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 7 25 2 0 0 0 0 7 57 1 0 0 0 0 8 32 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M CHG 2 4 -1 8 1

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4. 国际命名与标识

4.1 IUPAC Name

methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate

4.2 InChl

InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1

4.3 InChlKey

PFGVNLZDWRZPJW-OPAMFIHVSA-N

4.4 Canonical SMILES

CC(C(CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]

4.5 lsomeric SMILES

C[C@H]([C@@H](CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]

4.6 SDF文件

补充中

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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)

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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