3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-0.1363 1.3432 -1.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 1.8519 1.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8588 0.4513 1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 1.6921 0.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4288 -2.9584 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3278 1.4471 -0.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 0.5640 -0.6994 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -0.6211 0.0949 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -0.5398 0.7490 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1685 2.0652 0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0729 1.1012 -0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1714 1.7523 -0.9615 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9219 1.4811 0.8280 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2025 1.5693 -2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0325 1.6552 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2056 0.6196 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -1.9401 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1584 -0.6507 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 0.5352 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 -2.9242 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0639 -1.6809 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1602 -0.8397 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8153 -1.9803 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 0.0051 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1025 -2.2763 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0795 -0.2909 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7347 -1.4316 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8464 3.1100 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3515 0.0449 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8602 2.5844 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 2.4363 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 2.4808 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 0.7287 -2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 2.5336 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0532 0.7793 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 -0.3194 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 -1.9118 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9056 -2.2864 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9870 -0.9172 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6297 0.3365 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4773 -2.6607 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8049 -3.9327 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3192 -1.3928 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9979 -1.7727 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4560 -1.1989 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3340 -2.6470 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3484 0.9047 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6127 -3.1644 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5729 0.3660 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7369 -1.6621 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 19 2 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,3aS,6S,6aS)-3-(morpholine-4-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
4.2 InChl
InChI=1S/C18H23N3O6/c22-17(21-6-8-24-9-7-21)20-13-10-25-16-14(11-26-15(13)16)27-18(23)19-12-4-2-1-3-5-12/h1-5,13-16H,6-11H2,(H,19,23)(H,20,22)/t13-,14-,15-,16+/m0/s1
4.3 InChlKey
HLMNYKGUAHNUOL-YHUYYLMFSA-N
4.4 Canonical SMILES
C1COCCN1C(=O)N[C@H]2CO[C@H]3[C@H]2OC[C@@H]3OC(=O)NC4=CC=CC=C4
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
