3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-2.7478 -0.3519 -0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2701 0.4539 1.5933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -1.0650 0.6995 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 3.2726 0.4683 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 2.0227 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 0.6046 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 3.0657 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 0.2682 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 -0.6305 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2575 2.3306 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2565 2.2152 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2114 -1.6383 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2176 0.9950 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2613 2.3345 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 -1.0135 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6099 -2.9732 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 0.3452 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 -2.3443 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -3.3106 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 -1.0443 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 -2.4319 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4634 -1.1048 -2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 2.7787 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6334 4.0412 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 3.3541 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1755 2.2172 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 1.6480 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 3.2716 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 1.6944 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 1.8681 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7966 -1.5770 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 4.2376 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 2.8426 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0799 -0.3034 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 -3.7246 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7927 -2.6199 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 -4.3377 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7687 -0.4987 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0545 -2.9943 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7691 -2.9997 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5243 -2.3690 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7267 -1.6210 -2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4240 -1.6208 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5688 -0.0939 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 17 2 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
4.2 InChl
InChI=1S/C18H22N2O2/c1-11(2)22-17(21)13-9-19-10-18(3,4)15-12-7-5-6-8-14(12)20-16(13)15/h5-9,11,19-20H,10H2,1-4H3
4.3 InChlKey
LWOPKUFMTHTYQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C1=CNCC(C2=C1NC3=CC=CC=C32)(C)C
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
