3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
3.5836 -3.0428 -1.4244 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2480 0.2379 -0.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4943 3.1329 1.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 -1.8879 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 -0.4728 1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 -1.0556 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 0.6281 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 1.2951 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 -2.0507 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4777 0.3056 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 1.6942 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -1.4202 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 1.3691 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -3.3364 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8219 0.7179 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 2.8312 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 -2.6872 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 1.7733 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4561 -3.6514 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 1.4479 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 4.1718 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 -2.3317 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5356 -2.4776 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 0.0431 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7497 -0.5206 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2029 1.0376 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1468 2.2237 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 0.8293 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0260 1.9915 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 -0.7217 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 1.6143 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 3.7241 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1616 2.5417 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 -4.1086 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4918 0.4691 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8607 2.3349 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8755 -4.6467 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3597 1.7585 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0050 2.2906 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 3.8591 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1013 4.3880 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9279 5.1022 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
4.2 InChl
InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3
4.3 InChlKey
VPIXQGUBUKFLRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)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
