3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
0.4886 -4.2172 2.2123 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.0096 1.2885 -1.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 3.3658 -0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 -0.2429 1.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 0.7690 -1.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1141 -5.2232 -0.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9609 3.2353 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 1.7710 0.7660 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 0.8850 0.7788 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 2.2917 0.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1711 2.4886 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 3.0727 1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6820 2.9089 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 2.2858 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6282 0.4980 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8471 1.2398 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6783 0.1587 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2562 0.2373 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1270 3.7931 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 1.8728 1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 1.2263 -1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4281 -0.9929 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1002 -1.2022 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3997 3.6413 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7826 1.7212 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2277 2.6054 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5460 0.0694 -1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3740 -1.0296 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 -1.9563 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8429 -1.7996 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5549 2.4481 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7715 -3.9049 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 -3.3077 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -3.1508 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 -5.5306 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4553 1.3063 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8666 -6.2546 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8277 -6.3673 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8113 2.6895 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 2.1463 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 3.5553 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 4.1391 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 2.7462 2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3157 0.3991 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4898 4.6024 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1767 1.1784 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9076 2.0707 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 -1.8375 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7223 4.3431 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3920 0.9019 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2893 0.0137 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9872 -1.9168 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -1.5256 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 -1.2281 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 -3.5983 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 -4.6177 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 0.3444 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6742 1.4308 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 -6.5173 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6413 -5.6260 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 -7.1700 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 -5.8317 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8904 -6.6260 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 -7.2939 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 36 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
6 32 1 0 0 0 0
6 35 1 0 0 0 0
7 31 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
20 25 2 0 0 0 0
20 46 1 0 0 0 0
21 27 1 0 0 0 0
21 47 1 0 0 0 0
22 28 1 0 0 0 0
22 48 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 31 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 33 1 0 0 0 0
29 53 1 0 0 0 0
30 34 2 0 0 0 0
30 54 1 0 0 0 0
31 36 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 55 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-N-[(2S)-1-[4-(2-chloroacetyl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-propan-2-yloxybenzamide
4.2 InChl
InChI=1S/C29H26Cl2N2O5/c1-17(2)38-26-12-11-20(14-24(26)31)27(35)32-21(13-18-7-9-19(10-8-18)25(34)15-30)16-33-28(36)22-5-3-4-6-23(22)29(33)37/h3-12,14,17,21H,13,15-16H2,1-2H3,(H,32,35)/t21-/m0/s1
4.3 InChlKey
SXCFTBTXHZXEIN-NRFANRHFSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)C(=O)CCl)CN3C(=O)C4=CC=CC=C4C3=O)Cl
4.5 lsomeric SMILES
CC(C)OC1=C(C=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)C(=O)CCl)CN3C(=O)C4=CC=CC=C4C3=O)Cl
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
