CAS号:--- - (2S)-4-amino-4-oxo-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid-科华智慧

1. 主信息

英文名:	(2S)-4-amino-4-oxo-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid
中文名:	-
CAS编号:	-
化学分子式：	C₂₃H₃₄N₂O₁₀
化学分子量：	498.5 g/mol
SMILES：	C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@]24[C@H]1CC[C@@](O3)(OO4)C)OC(=O)CCC(=O)N[C@@H](CC(=O)N)C(=O)O)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

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 69 72 0 1 0 0 0 0 0999 V2000 4.1600 -0.3418 0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 -0.0398 2.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 -1.0978 0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -0.5272 1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -2.2489 -0.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 -3.0994 0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -1.1906 1.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8570 2.4840 1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 1.3468 -0.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 1.3361 0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1763 -0.0982 -0.3472 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 2.9709 -1.3034 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 -0.1334 -0.1460 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5915 1.4136 -0.3746 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2921 -0.7630 -1.4920 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5875 1.8663 -1.5069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9934 -0.8080 1.0054 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3192 -0.4874 -2.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.2081 -1.3505 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7017 2.2646 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 1.0271 -2.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 0.3281 2.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7426 1.7981 1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 -2.2347 -0.2814 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4460 3.3481 -1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 -3.2218 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 0.1169 3.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -2.7094 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 -2.6501 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -2.5028 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2553 -1.2149 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2125 1.2571 0.1536 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4141 2.2280 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6654 1.6688 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 2.1229 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 1.6046 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -0.2323 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 1.7255 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -1.7742 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -0.9623 -3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -0.8993 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -2.5133 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 2.2555 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 3.3202 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 1.2331 -3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 1.3579 -3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 1.9651 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 2.4421 2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -3.1495 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 4.0020 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 3.6050 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 3.5842 -2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -3.0064 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6204 -3.2483 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 -4.2291 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 -0.9370 4.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 0.7003 4.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9899 0.3808 3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -1.8191 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 -3.5785 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0598 -2.5242 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 -3.3419 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1972 -0.2240 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 1.2317 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 3.2609 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 2.0653 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7937 2.7632 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 3.6063 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 2.9933 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 28 2 0 0 0 0 7 31 2 0 0 0 0 8 34 1 0 0 0 0 8 67 1 0 0 0 0 9 34 2 0 0 0 0 10 35 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 63 1 0 0 0 0 12 35 1 0 0 0 0 12 68 1 0 0 0 0 12 69 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 20 23 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 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-4-amino-4-oxo-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid

4.2 InChl

InChI=1S/C23H34N2O10/c1-11-4-5-14-12(2)20(32-21-23(14)13(11)8-9-22(3,33-21)34-35-23)31-18(28)7-6-17(27)25-15(19(29)30)10-16(24)26/h11-15,20-21H,4-10H2,1-3H3,(H2,24,26)(H,25,27)(H,29,30)/t11-,12-,13+,14+,15+,20-,21-,22+,23+/m1/s1

4.3 InChlKey

ZRIHHCCGRCSDSV-FJCXCHNISA-N

4.4 Canonical SMILES

C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@]24[C@H]1CC[C@@](O3)(OO4)C)OC(=O)CCC(=O)N[C@@H](CC(=O)N)C(=O)O)C

4.5 lsomeric SMILES

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