3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
7.5015 2.6542 0.2381 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 -1.6765 -0.8919 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 1.5100 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4415 -1.9397 1.2111 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 0.0913 0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2432 -2.7295 0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1647 -1.9888 -2.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -0.8086 -0.5865 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1151 -0.6504 1.3361 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8313 0.2233 0.5668 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4313 -0.2255 0.7524 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1206 -0.1945 1.2169 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1792 1.2959 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8823 -1.7182 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 -0.0802 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 -0.4577 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6107 0.2383 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 -0.3194 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 0.3660 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1017 1.5418 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1845 -0.7685 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8460 0.6430 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7662 1.3283 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2952 1.4668 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1664 1.8385 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2492 -0.4717 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7402 0.8317 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1259 -0.3890 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 -0.0039 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 -0.4641 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2242 0.2763 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6129 1.8218 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 1.7437 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3687 -2.2793 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 -2.1135 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 -0.4385 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4902 0.5840 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5558 -1.1100 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5406 -0.9541 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3847 0.2808 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6617 2.3353 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8093 -1.7873 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2503 0.7387 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1054 1.9646 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5484 2.8535 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6957 -1.2554 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5690 1.0628 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 26 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S,3aS,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-chlorobenzenesulfonamide
4.2 InChl
InChI=1S/C19H20ClNO5S/c20-14-6-8-15(9-7-14)27(22,23)21-16-11-25-19-17(12-26-18(16)19)24-10-13-4-2-1-3-5-13/h1-9,16-19,21H,10-12H2/t16-,17-,18-,19+/m0/s1
4.3 InChlKey
NHQDEQASJWXVNP-CADBVGFASA-N
4.4 Canonical SMILES
C1[C@@H]([C@H]2[C@H](O1)[C@H](CO2)OCC3=CC=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl
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
