3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 1 0 0 0 0 0999 V2000
1.2356 2.1677 1.1808 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 1.5242 -1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 -1.2637 1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 -0.9349 0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4801 0.5393 -1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2242 -1.6387 2.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2846 -0.7915 0.8088 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 -1.0119 0.3902 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3066 -0.3684 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1851 -0.1214 0.2333 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0708 0.6322 -1.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1844 1.1581 -0.3575 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3549 1.4116 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 -1.2682 1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 -0.1419 -0.0210 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7097 -0.7013 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7235 -1.0614 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2428 -1.9304 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1504 3.8255 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9614 -0.6010 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5913 -2.3719 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7066 -3.0020 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2742 -2.0004 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 4.2777 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 4.6663 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0672 -1.4513 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6970 -3.2223 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2020 -4.1439 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7695 -3.1421 -2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9349 -2.7619 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2334 -4.2138 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0719 5.5707 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 5.9593 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0173 6.4116 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 -1.9934 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 -0.8251 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2592 0.5672 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 -0.0974 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0588 1.4712 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4761 2.2346 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 1.8656 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 0.5883 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 -0.5716 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 0.1980 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0775 0.4187 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 -2.7516 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6872 -2.9610 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 -1.1717 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 3.6451 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 4.3305 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0312 -1.0927 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5951 -4.2419 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5630 -4.9785 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7942 -3.1967 -3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7960 -3.4238 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6191 -5.1028 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8423 5.9238 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 6.6140 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9657 7.4185 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
21 27 2 0 0 0 0
21 46 1 0 0 0 0
22 28 1 0 0 0 0
22 47 1 0 0 0 0
23 29 2 0 0 0 0
23 48 1 0 0 0 0
24 32 1 0 0 0 0
24 49 1 0 0 0 0
25 33 2 0 0 0 0
25 50 1 0 0 0 0
26 30 2 0 0 0 0
26 51 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 31 2 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
4.2 InChl
InChI=1S/C27H25NO5S/c29-27-28(16-18-10-4-1-5-11-18)22-24(33-27)23-21(31-26(22)34-20-14-8-3-9-15-20)17-30-25(32-23)19-12-6-2-7-13-19/h1-15,21-26H,16-17H2/t21-,22?,23-,24-,25?,26+/m1/s1
4.3 InChlKey
IPBJFGDRNYVDGL-TWGFCZDUSA-N
4.4 Canonical SMILES
C1C2C(C3C(C(O2)SC4=CC=CC=C4)N(C(=O)O3)CC5=CC=CC=C5)OC(O1)C6=CC=CC=C6
4.5 lsomeric SMILES
C1[C@@H]2[C@H]([C@H]3C([C@@H](O2)SC4=CC=CC=C4)N(C(=O)O3)CC5=CC=CC=C5)OC(O1)C6=CC=CC=C6
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
