3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-0.1102 -2.2983 -0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1313 -2.1231 0.8483 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5603 2.2189 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 -1.4341 -0.3532 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.9497 -0.0803 0.8168 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 -0.9567 0.2467 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7150 -0.9172 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6845 -0.4895 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1803 -2.7965 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 -2.7992 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -1.4086 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0279 -0.9321 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 1.2182 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 -0.0237 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0985 -0.1119 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6293 1.1884 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 -0.4635 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4134 2.2056 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1904 0.4049 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4984 0.8307 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1893 0.5511 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7122 1.8726 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7324 1.6881 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 2.1138 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6574 2.5424 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 -0.3198 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 0.1235 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 -1.5143 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2537 0.3705 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 -1.2943 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 -3.1677 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 -3.4761 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 -2.2030 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3932 -3.8226 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5919 -2.0527 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1237 -1.8244 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7439 -1.4790 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 3.2216 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2538 -0.2499 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0356 0.5073 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2038 0.3204 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 2.6419 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2124 2.0220 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9851 2.7780 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0799 3.5412 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2R)-4-benzylmorpholin-2-yl]methyl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C20H20N2O3/c23-19-17-8-4-5-9-18(17)20(24)22(19)14-16-13-21(10-11-25-16)12-15-6-2-1-3-7-15/h1-9,16H,10-14H2/t16-/m1/s1
4.3 InChlKey
YAQSVEHQDFSDCR-MRXNPFEDSA-N
4.4 Canonical SMILES
C1COC(CN1CC2=CC=CC=C2)CN3C(=O)C4=CC=CC=C4C3=O
4.5 lsomeric SMILES
C1CO[C@H](CN1CC2=CC=CC=C2)CN3C(=O)C4=CC=CC=C4C3=O
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
