3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-0.4613 1.4620 -0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 2.2030 0.8536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2630 -0.4185 -1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8796 -0.0921 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 -1.7788 0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 1.2368 -0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 -0.8014 1.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 2.3969 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9287 -0.0940 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1433 -0.8797 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4130 1.2738 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 -0.0258 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3982 2.5936 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9915 -0.6160 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3794 -2.2290 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.9811 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4518 -2.7797 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5555 1.6017 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 0.3773 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 0.5250 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6786 -0.6059 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9355 -1.0461 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1952 -0.3223 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 2.2495 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 3.2819 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 3.4932 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 2.7171 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6050 -0.0026 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7657 -2.8432 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0775 -2.4358 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6752 -3.8387 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 1.7040 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1113 2.5145 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 1.5121 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8403 -0.8026 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3365 -1.6709 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1071 -1.5594 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 -1.7803 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0335 0.2111 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4787 0.4283 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0246 -1.0233 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 21 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (Z)-3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate
4.2 InChl
InChI=1S/C16H18N2O5/c1-2-23-14(19)9-11(17)10-22-8-7-18-15(20)12-5-3-4-6-13(12)16(18)21/h3-6,9H,2,7-8,10,17H2,1H3/b11-9-
4.3 InChlKey
OEBFVKDPQVFAPH-LUAWRHEFSA-N
4.4 Canonical SMILES
CCOC(=O)C=C(COCCN1C(=O)C2=CC=CC=C2C1=O)N
4.5 lsomeric SMILES
CCOC(=O)/C=C(/COCCN1C(=O)C2=CC=CC=C2C1=O)\N
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
