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
8.1426 0.9792 0.0335 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 1.3193 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 2.6069 -0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1658 -2.6002 0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 -1.0094 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 1.2723 0.1555 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2235 1.0369 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6305 0.2026 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 -0.4019 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2813 -1.2196 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -1.4003 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 -1.0241 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8016 -2.4005 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2510 -0.5536 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3617 2.9988 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0708 3.5828 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -3.3272 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8022 -1.4703 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 -2.8353 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5678 0.3128 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0436 0.4893 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 1.6887 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8780 -0.5442 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 1.8545 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2627 -0.3784 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 0.8209 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7891 1.1840 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5549 1.6204 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 1.3115 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6877 0.3719 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5317 0.2447 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7626 -1.9594 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 -1.3658 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 -3.5005 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 0.5141 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6591 4.0097 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2502 2.9977 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2069 2.3577 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 4.5968 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2207 3.4741 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 3.5656 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 -4.3906 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3742 -3.5430 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 -1.7425 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 2.5044 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 -1.4801 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4076 2.7875 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9130 -1.1794 -0.7837 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-[(6S)-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)/t16-/m0/s1
4.3 InChlKey
GKWHICIUSVVNGX-INIZCTEOSA-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
CN(C)[C@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)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
