3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
5.1534 3.5041 -0.7395 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 -4.0225 0.5062 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3084 1.4053 0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5135 0.8734 0.2324 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 1.2593 0.2094 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0932 -1.3339 0.8112 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4182 1.8431 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8119 0.1620 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 2.0648 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 0.3427 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6728 1.2278 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 0.4047 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1189 -1.0466 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6033 0.8420 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 -1.8374 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0907 1.0372 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1600 -1.6495 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7506 -0.1273 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 -3.2314 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1850 -3.0258 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 2.1562 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1739 -3.8217 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 -0.1356 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2532 2.1290 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 0.9801 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4047 1.1024 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7809 2.7864 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4253 -0.1429 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 -0.6589 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 2.3083 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9643 2.9194 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4112 1.0435 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0362 -0.6136 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7263 0.4752 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0292 2.1757 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4676 1.4856 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4865 -0.2031 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6431 0.9552 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9678 -1.0566 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6657 -2.0332 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 -3.4719 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 3.0708 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 -4.8966 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6944 -1.0374 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9927 0.9291 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 12 2 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-6-(4-ethylpiperazin-1-yl)-10-fluoro-11H-benzo[b][1,4]benzodiazepine
4.2 InChl
InChI=1S/C19H20ClFN4/c1-2-24-8-10-25(11-9-24)19-14-4-3-5-15(21)18(14)22-16-7-6-13(20)12-17(16)23-19/h3-7,12,22H,2,8-11H2,1H3
4.3 InChlKey
SWSCWOSASZXIRK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=C2C=CC=C4F
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
