3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
6.4082 -5.0121 -0.1053 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 2.5365 -0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 0.6167 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 2.4749 0.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 2.8620 0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4838 -0.9957 0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 0.1824 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 0.0079 0.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1224 -2.2153 0.7882 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 1.3640 -0.6793 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2943 2.5213 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9470 0.8302 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 1.7300 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 2.4900 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 2.6866 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0935 2.3403 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 2.6709 -1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 2.3247 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2836 0.8264 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 -1.0030 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6828 -1.0913 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 1.2700 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9814 -0.4969 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 -2.1625 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 -2.3359 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7268 1.1840 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2613 -3.4032 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6075 -3.4903 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6040 -2.7221 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3512 -4.0312 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4150 -1.9596 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 0.5897 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -0.0910 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1472 0.6265 -2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 1.5667 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 2.8275 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6473 2.2198 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 2.8012 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7426 2.1863 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9835 1.5348 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9074 1.2343 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2690 -1.2234 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8074 -0.3595 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 -2.1083 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3647 -2.4033 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3160 2.0499 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6914 -4.2869 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8244 -4.7141 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4145 -4.4804 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3602 -3.8528 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9008 -0.9814 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8694 -2.5092 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3499 -1.8390 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 20 2 0 0 0 0
7 22 1 0 0 0 0
8 21 2 0 0 0 0
8 26 1 0 0 0 0
9 29 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
24 44 1 0 0 0 0
25 28 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(propan-2-ylideneamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
4.2 InChl
InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1
4.3 InChlKey
FROBCXTULYFHEJ-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
4.5 lsomeric SMILES
C[C@H](C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
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
