CAS号:67219-55-0-N4-苯甲酰基-5′-O-(4,4′-二甲氧基三苯基)-2′-脱氧胞苷 - Cytidine, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy--科华智慧

1. 主信息

英文名:	Cytidine, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-
中文名:	N4-苯甲酰基-5′-O-(4,4′-二甲氧基三苯基)-2′-脱氧胞苷
CAS编号:	67219-55-0
化学分子式：	C₃₇H₃₅N₃O₇
化学分子量：	633.7 g/mol
SMILES：	COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4C(CC(O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	100mg	HPLC≥98%	120	-20℃	现货	-
科华智慧	1g	99%	72	-20℃	现货	-
科华智慧	5g	99%	272	-20℃	现货	-
科华智慧	25g	99%	960	-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 82 87 0 1 0 0 0 0 0999 V2000 -0.0786 -3.0769 -1.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 -0.9796 -0.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -4.7534 0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -4.6356 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4437 1.0111 1.6657 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 2.8200 2.8111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.2910 0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 -2.8298 -0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 -2.7538 0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 -0.8009 -0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 -2.7883 -0.5751 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4524 -3.3928 0.8208 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0144 -3.3289 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -3.5389 -0.0130 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5751 -1.2759 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 0.4227 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 0.5827 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 1.0741 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 0.8504 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -1.5141 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 -3.4696 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2273 1.8382 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 1.4140 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2971 -0.5288 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 1.3209 1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 -0.8034 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -0.0849 -2.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 2.1723 -2.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 -1.5334 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5122 1.9820 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.0006 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5822 -0.3848 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 1.9076 2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 0.3016 -4.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 2.5588 -3.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1897 0.8707 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 2.2473 2.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 1.6235 -4.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 0.5753 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0787 -0.1664 2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 3.1425 2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 1.1926 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 2.3917 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 0.5731 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4103 2.9712 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1905 1.1527 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4342 2.3517 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 -3.2550 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -2.8757 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -4.0861 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -2.3440 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -4.6087 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 -0.8899 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.9395 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -4.7570 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 -1.0643 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7182 2.7225 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 1.2347 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8658 -1.5252 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 1.0503 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 0.1651 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 -1.1174 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 2.9360 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9792 2.9630 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 2.2349 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0509 -1.2885 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 2.0923 3.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 -0.4249 -5.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 3.5896 -3.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 1.9251 -5.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 -1.3227 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2398 -0.9021 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5350 -0.5884 3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0672 0.1294 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 2.2430 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 3.8890 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 3.5937 2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3589 2.8874 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7657 -0.3461 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6005 3.9044 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9866 0.6742 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4211 2.8037 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 55 1 0 0 0 0 4 21 2 0 0 0 0 5 36 1 0 0 0 0 5 40 1 0 0 0 0 6 37 1 0 0 0 0 6 41 1 0 0 0 0 7 39 2 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 9 29 2 0 0 0 0 10 29 1 0 0 0 0 10 39 1 0 0 0 0 10 71 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 26 2 0 0 0 0 20 56 1 0 0 0 0 22 30 1 0 0 0 0 22 57 1 0 0 0 0 23 31 1 0 0 0 0 23 58 1 0 0 0 0 24 32 2 0 0 0 0 24 59 1 0 0 0 0 25 33 2 0 0 0 0 25 60 1 0 0 0 0 26 29 1 0 0 0 0 26 61 1 0 0 0 0 27 34 1 0 0 0 0 27 62 1 0 0 0 0 28 35 2 0 0 0 0 28 63 1 0 0 0 0 30 36 2 0 0 0 0 30 64 1 0 0 0 0 31 37 2 0 0 0 0 31 65 1 0 0 0 0 32 36 1 0 0 0 0 32 66 1 0 0 0 0 33 37 1 0 0 0 0 33 67 1 0 0 0 0 34 38 2 0 0 0 0 34 68 1 0 0 0 0 35 38 1 0 0 0 0 35 69 1 0 0 0 0 38 70 1 0 0 0 0 39 42 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 43 78 1 0 0 0 0 44 46 2 0 0 0 0 44 79 1 0 0 0 0 45 47 2 0 0 0 0 45 80 1 0 0 0 0 46 47 1 0 0 0 0 46 81 1 0 0 0 0 47 82 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

4.2 InChl

InChI=1S/C37H35N3O7/c1-44-29-17-13-27(14-18-29)37(26-11-7-4-8-12-26,28-15-19-30(45-2)20-16-28)46-24-32-31(41)23-34(47-32)40-22-21-33(39-36(40)43)38-35(42)25-9-5-3-6-10-25/h3-22,31-32,34,41H,23-24H2,1-2H3,(H,38,39,42,43)/t31-,32+,34+/m0/s1

4.3 InChlKey

MYSNCIZBPUPZMQ-VOTWKOMSSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4C(CC(O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)O

4.5 lsomeric SMILES

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)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)

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