3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-4.9442 3.2052 -0.1437 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3033 1.7142 0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 -1.6751 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3613 1.2824 2.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0022 -2.6167 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9980 1.0897 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 -2.8425 1.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 -0.1297 1.2156 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1969 -3.1597 -0.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1965 0.7795 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0992 1.1665 -0.6688 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1761 0.3376 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8143 -0.5885 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 0.9170 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5954 0.2499 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5450 1.0844 -2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2153 -0.3851 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7542 0.5400 2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4211 0.9746 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 -0.9781 0.3148 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2240 -1.2834 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 1.5079 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1335 -0.8569 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5020 -0.7583 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7291 0.6276 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1728 -2.4155 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7365 0.3701 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2316 0.3056 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7985 1.5684 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1254 -3.4507 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 -4.5473 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8362 1.1870 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7889 1.4395 -1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3556 2.7023 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8509 2.6378 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 2.2228 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9686 0.8215 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -0.6742 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8021 0.0602 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2573 1.4242 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 1.7216 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 0.4972 3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 -0.1148 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -0.7129 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 -1.7408 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3557 -0.8563 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3656 -1.3761 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 -2.7373 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1866 -0.6216 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4168 1.6318 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7627 -4.4832 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5407 -3.2264 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8826 -3.3967 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3591 -4.7438 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 -4.7725 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 -5.1648 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7839 1.6392 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3805 1.8177 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0399 0.1913 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1738 1.3895 -2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4038 3.6354 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2845 3.5207 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 25 1 0 0 0 0
6 32 1 0 0 0 0
7 26 2 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 43 1 0 0 0 0
9 26 1 0 0 0 0
9 31 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 18 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 27 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 33 1 0 0 0 0
28 49 1 0 0 0 0
29 34 2 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-methyl-3-phenylpropanamide
4.2 InChl
InChI=1S/C26H27ClN2O6/c1-14-10-16(29-17(25(32)28-2)11-15-8-6-5-7-9-15)12-20(30)26(14)24(31)21-18(33-3)13-19(34-4)22(27)23(21)35-26/h5-9,12-14,17,29H,10-11H2,1-4H3,(H,28,32)/t14-,17+,26+/m1/s1
4.3 InChlKey
JYHDKCRENJSMON-UVVOCLOQSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)N[C@@H](CC4=CC=CC=C4)C(=O)NC
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
