CAS号:165450-17-9-新特姆（纽甜）

1. 主信息

英文名:	Neotame
中文名:	新特姆（纽甜）
CAS编号:	165450-17-9
化学分子式：	C₂₀H₃₀N₂O₅
化学分子量：	378.5 g/mol
SMILES：	CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC
来源：	-
结构类型：	-
其它名称或标识：	N-(N-(3,3-dimethylbutyl)-L-alpha-aspartyl)-L-phenylalanine 1-methyl ester NC 00723 neotame

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≥98%	216	点击购买	2-8℃	现货	-
科华智慧	1g	98%	16	点击购买	2-8℃	现货	-
科华智慧	5g	98%	19	点击购买	2-8℃	现货	-
科华智慧	25g	98%	35	点击购买	2-8℃	现货	-
科华智慧	100g	98%	105	点击购买	2-8℃	现货	-
科华智慧	500g	98%	409	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 57 57 0 1 0 0 0 0 0999 V2000 -0.5733 -1.4956 -2.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 0.0040 -1.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -4.3741 0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -3.2178 2.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 -1.0122 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -1.7958 -0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -0.8730 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 1.1950 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 -0.2349 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 -0.4149 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0515 1.6122 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3824 1.2905 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 2.1768 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -1.9840 0.2669 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9131 -3.4707 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 -1.4436 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 -0.2720 -1.2318 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5791 1.2110 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 -3.6675 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 2.0882 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 -0.4805 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 2.2837 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 2.7015 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 3.0927 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 3.5104 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 3.7059 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.1354 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 -0.9375 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 -0.5250 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 0.2578 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 -0.1635 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 1.6755 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5185 2.5981 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 0.8982 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7936 2.3022 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0761 0.6021 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3600 1.0324 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 2.2892 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 1.8567 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 3.1778 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -1.4200 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 -2.4090 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 -4.0199 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 -3.9439 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -0.8014 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -0.8622 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 1.3076 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 1.6148 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 1.8139 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 2.5655 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 3.2451 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 3.9892 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -4.4820 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 4.3361 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 0.2938 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8598 -1.1931 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 0.4102 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 53 1 0 0 0 0 4 19 2 0 0 0 0 5 21 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 42 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

4.2 InChl

InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1

4.3 InChlKey

HLIAVLHNDJUHFG-HOTGVXAUSA-N

4.4 Canonical SMILES

CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC

4.5 lsomeric SMILES

CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -2 0 0
M  V30 2 C -0.866025 -1.5 0 0
M  V30 3 C -0.366025 -0.633975 0 0
M  V30 4 C -1.36603 -0.633975 0 0
M  V30 5 C 1.11022e-16 -2 0 0
M  V30 6 C 0.866025 -1.5 0 0
M  V30 7 N 1.73205 -2 0 0
M  V30 8 C 2.59808 -1.5 0 0
M  V30 9 C 3.4641 -2 0 0
M  V30 10 C 3.4641 -3 0 0
M  V30 11 O 4.33013 -3.5 0 0
M  V30 12 O 2.59808 -3.5 0 0
M  V30 13 C 2.59808 -0.5 0 0
M  V30 14 O 3.4641 -2.22045e-16 0 0
M  V30 15 N 1.73205 3.33067e-16 0 0
M  V30 16 C 1.73205 1 0 0
M  V30 17 C 0.866025 1.5 0 0
M  V30 18 C 9.4369e-16 1 0 0
M  V30 19 C -0.866025 1.5 0 0
M  V30 20 C -1.73205 1 0 0
M  V30 21 C -1.73205 8.88178e-16 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 C 0 0 0 0
M  V30 24 C 2.59808 1.5 0 0
M  V30 25 O 3.4641 1 0 0
M  V30 26 O 2.59808 2.5 0 0
M  V30 27 C 1.73205 3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 13
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 1 10 12
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 24
M  V30 18 1 17 18
M  V30 19 1 18 23
M  V30 20 2 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 25 2 24 25
M  V30 26 1 24 26
M  V30 27 1 26 27
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