3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 86 0 1 0 0 0 0 0999 V2000
7.6971 0.5158 0.7250 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2503 -3.2039 2.2312 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1625 1.9199 -1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5417 -0.9506 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 1.8936 3.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9857 -0.7851 -0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1045 1.2918 -3.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4663 1.7073 1.1576 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 -3.2415 -0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7568 -0.8188 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 -0.9626 -1.5209 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 3.2305 -1.7254 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 -3.5196 -2.5671 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 1.2327 -3.6885 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -4.6431 -1.8900 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7470 1.0522 1.1899 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8087 1.8831 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1318 1.1399 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 2.6836 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 2.0633 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1977 -1.2390 -1.8994 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5917 -0.3090 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5224 2.6745 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7522 2.0486 2.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1710 -2.6694 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 -1.6348 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 -2.6524 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 3.2149 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0441 -0.8307 -3.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0129 -0.2254 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0150 -1.0957 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -1.2445 2.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 3.1960 2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 -4.4508 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 -2.0065 3.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6104 3.3795 -2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5538 3.7485 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0451 0.6706 -3.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 2.6499 -3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 3.7390 1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 -0.6960 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 -0.1378 2.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 -5.4712 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5464 -1.9167 4.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3438 -1.6397 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 0.6226 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6653 -1.2648 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 0.9976 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0664 0.0539 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0380 0.8777 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 2.0825 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9175 2.8570 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8883 1.7130 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4827 1.0075 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4746 -0.6091 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 -1.2320 -3.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 -1.2333 -3.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 -1.7428 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 3.1884 3.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 2.9972 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7962 4.4431 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 2.9649 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3941 4.2018 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5789 3.0671 -4.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 2.7648 -4.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 4.1629 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0346 0.6356 -3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2520 0.7103 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9231 0.2586 3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 -0.4796 2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 -6.3998 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1736 -5.7310 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 -5.1726 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0143 -1.0041 4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0143 -2.7659 4.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 -1.8887 4.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0476 -2.6723 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 1.3627 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3716 -2.0111 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4438 2.0291 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 49 1 0 0 0 0
2 27 1 0 0 0 0
2 35 1 0 0 0 0
3 20 2 0 0 0 0
4 22 2 0 0 0 0
5 24 2 0 0 0 0
6 30 2 0 0 0 0
7 38 2 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 27 1 0 0 0 0
9 34 1 0 0 0 0
10 22 1 0 0 0 0
10 30 1 0 0 0 0
10 58 1 0 0 0 0
11 21 1 0 0 0 0
11 31 2 0 0 0 0
12 28 1 0 0 0 0
12 36 1 0 0 0 0
12 60 1 0 0 0 0
13 15 1 0 0 0 0
13 25 2 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 67 1 0 0 0 0
15 34 2 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 30 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
19 28 1 0 0 0 0
21 25 1 0 0 0 0
21 29 1 0 0 0 0
21 55 1 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
26 27 2 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
28 37 2 0 0 0 0
29 38 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
31 41 1 0 0 0 0
32 35 2 0 0 0 0
32 42 1 0 0 0 0
33 40 2 0 0 0 0
33 59 1 0 0 0 0
34 43 1 0 0 0 0
35 44 1 0 0 0 0
36 39 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
37 40 1 0 0 0 0
37 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
41 45 2 0 0 0 0
41 46 1 0 0 0 0
42 68 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
43 71 1 0 0 0 0
43 72 1 0 0 0 0
43 73 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
45 47 1 0 0 0 0
45 77 1 0 0 0 0
46 48 2 0 0 0 0
46 78 1 0 0 0 0
47 49 2 0 0 0 0
47 79 1 0 0 0 0
48 49 1 0 0 0 0
48 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]acetamide
4.2 InChl
InChI=1S/C34H31ClN8O5S/c1-16-17(2)49-34-27(16)29(19-7-9-20(35)10-8-19)38-23(30-41-40-18(3)42(30)34)15-26(45)37-14-13-36-22-6-4-5-21-28(22)33(48)43(32(21)47)24-11-12-25(44)39-31(24)46/h4-10,23-24,36H,11-15H2,1-3H3,(H,37,45)(H,39,44,46)/t23-,24?/m0/s1
4.3 InChlKey
CZRLOIDJCMKJHE-UXMRNZNESA-N
4.4 Canonical SMILES
CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCNC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C
4.5 lsomeric SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCNC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C
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
