3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
0.8846 0.7061 -3.1122 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 -1.5033 -1.0084 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 -1.5656 -1.8806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 -1.1573 1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7444 2.0050 0.4396 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 -0.4573 0.1535 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 -0.0502 -0.3843 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6813 0.7465 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 1.8974 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5428 1.1176 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 -0.3445 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3472 -1.0520 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9527 2.9558 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 3.1070 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 -0.9527 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6870 -1.0521 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4995 -2.4345 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 3.7182 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 -0.6974 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8077 -2.4087 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 -3.1017 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 0.0412 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0679 -1.2220 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9888 -0.2686 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3015 0.2558 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 -1.0073 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6399 -0.1186 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2090 -0.4904 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1070 1.0671 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4624 -0.9944 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4544 1.3921 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2177 2.0146 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8096 -0.6695 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3057 0.5238 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6066 0.9402 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9415 0.5939 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5742 1.4876 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 1.2394 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9292 3.1503 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 3.3734 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5620 -0.5343 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6565 -3.0366 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 4.6166 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7514 -2.9196 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7835 -4.1648 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 -1.8044 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8375 0.8327 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 -1.4460 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 0.4951 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0831 -1.9252 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8576 2.3176 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 2.4001 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7531 1.5181 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7723 2.8766 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3547 0.7764 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 33 1 0 0 0 0
3 15 2 0 0 0 0
4 28 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 18 2 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 2 0 0 0 0
30 50 1 0 0 0 0
31 34 2 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
4.2 InChl
InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
4.3 InChlKey
PPHTXRNHTVLQED-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl
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
