3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
3.2498 2.8925 -1.4240 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.9598 -2.1626 1.2612 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3653 -0.3845 0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 -2.0160 -0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4774 2.1614 -1.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 0.1249 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9832 0.6904 0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 -1.5868 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6867 -1.1341 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1136 -0.5091 -0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9720 -0.2978 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 1.2815 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2718 -0.5833 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 -0.5098 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0578 -1.3400 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2276 -0.0917 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 -0.9219 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 2.5294 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 -2.0350 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 -1.0495 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 1.9282 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 3.0140 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 -1.8942 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2457 -2.4966 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9216 -0.2553 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8294 1.4589 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 1.1137 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 -0.1138 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 -0.5233 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6684 -0.3490 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -1.8196 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 0.3723 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 -1.0845 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1721 0.6241 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3608 3.3930 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 2.4599 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 -2.5434 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4666 -2.5975 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 2.6888 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 3.9098 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6411 3.2517 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2676 -0.7692 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 42 1 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
4.2 InChl
InChI=1S/C15H20Cl2N2O3/c1-11(20)18-14(15(21)22)10-12-2-4-13(5-3-12)19(8-6-16)9-7-17/h2-5,14H,6-10H2,1H3,(H,18,20)(H,21,22)/t14-/m0/s1
4.3 InChlKey
NZEYWBNQKCRBFO-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
