3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
8.1568 0.9871 -0.0681 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 1.3323 0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1175 2.6190 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1494 -2.6009 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1350 -1.0043 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6960 1.2629 -0.2370 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2099 1.0494 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 0.2298 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 -0.3952 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2660 -1.2167 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 -1.3968 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5642 -1.0195 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 -2.4005 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 -0.5471 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5202 2.8267 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2686 3.6059 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 -3.3302 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 -1.4668 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -2.8365 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 0.3224 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0581 0.4980 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 1.6258 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 -0.4647 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0243 1.7909 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2459 -0.2995 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8274 0.8284 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 1.1109 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0192 1.4040 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 1.6011 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6734 0.3586 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5312 0.3342 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 -1.4204 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7483 -1.9197 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6017 -3.5044 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1139 0.5243 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7847 3.8881 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1994 2.3229 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7458 2.5167 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6487 4.6197 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2214 3.4529 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 3.6152 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 -4.3973 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 -3.5465 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -1.7445 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0321 2.3846 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 -1.3390 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4777 2.6682 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8715 -1.0443 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 20 2 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide
4.2 InChl
InChI=1S/C21H22FN3O/c1-25(2)16-8-10-20-18(12-16)17-11-15(7-9-19(17)24-20)23-21(26)13-3-5-14(22)6-4-13/h3-7,9,11,16,24H,8,10,12H2,1-2H3,(H,23,26)
4.3 InChlKey
GKWHICIUSVVNGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F
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
