3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-0.3998 -4.3121 -2.7636 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1221 -2.5820 3.2387 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 -1.1358 3.0352 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4009 4.6111 -1.1121 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2119 0.2416 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7924 1.0494 0.4805 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 0.1185 0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0074 0.4981 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1450 -0.6397 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 1.3468 -0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 1.4128 0.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0858 2.1180 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 1.1845 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 1.4665 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0197 0.5727 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 0.1556 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 -1.1233 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2763 -1.4951 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4274 0.6975 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4125 1.6277 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3427 0.0251 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0638 -1.2788 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1511 -2.0014 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7119 -2.7794 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7703 1.1427 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7707 2.9460 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3599 0.7266 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4148 -1.4874 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6137 -3.2550 -1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8959 -3.6469 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2782 -2.0082 2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 2.4493 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 3.3546 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 2.0324 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5113 2.0385 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 3.1833 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 0.3010 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8304 2.0591 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 2.1567 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 0.5704 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 0.6826 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 2.2041 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5782 0.2679 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8012 -1.9267 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -0.5299 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8588 -1.7048 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7182 -3.1277 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5951 0.4571 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9970 3.6763 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3780 0.3985 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3131 1.8123 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1694 0.5215 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4182 -1.8592 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7065 -1.9896 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1686 -1.7870 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2832 -4.6194 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 -2.7993 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1447 2.7498 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 33 1 0 0 0 0
5 15 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 16 2 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 41 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 43 1 0 0 0 0
22 31 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 29 2 0 0 0 0
23 46 1 0 0 0 0
24 30 2 0 0 0 0
24 47 1 0 0 0 0
25 32 2 0 0 0 0
25 48 1 0 0 0 0
26 33 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-[[8-chloro-11-(2,2-difluoroethyl)-3-fluoro-5H-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-N-propan-2-ylpyrrolidine-1-carboxamide
4.2 InChl
InChI=1S/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)/t16-/m0/s1
4.3 InChlKey
OINGHOPGNMYCAB-INIZCTEOSA-N
4.4 Canonical SMILES
CC(C)NC(=O)N1CCC(C1)N=C2C3=C(C=CC(=C3)Cl)N(C4=C(N2)C=C(C=C4)F)CC(F)F
4.5 lsomeric SMILES
CC(C)NC(=O)N1CC[C@@H](C1)N=C2C3=C(C=CC(=C3)Cl)N(C4=C(N2)C=C(C=C4)F)CC(F)F
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
