3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 0 0 0 0 0 0999 V2000
-7.0180 -1.8474 -1.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8214 1.5738 1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5203 -0.0034 -0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1779 -0.4355 0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 2.2955 -0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1330 3.7114 -1.0604 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4633 1.5132 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5088 1.1619 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1576 1.1205 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9665 -0.1273 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6651 -0.9147 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2232 -0.7632 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5954 -0.5494 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6339 -1.5158 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4475 0.0305 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6322 -1.4128 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9786 0.6467 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4897 -0.4752 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3942 0.6400 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 -0.3239 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5759 1.2988 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4921 0.1172 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0838 -2.6580 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 -0.0202 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 0.1745 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2654 -1.2688 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 0.0517 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 1.0307 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4225 0.8570 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 -1.3507 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0074 -1.1982 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 2.4575 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9720 -0.0156 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 -3.8007 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6204 0.9026 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4863 2.5665 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5426 1.9463 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5127 1.0442 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7812 1.9234 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3816 0.8427 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2725 -1.0022 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2643 -0.2778 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8530 -1.6076 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7553 -0.0662 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4270 -1.8867 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8504 -1.1384 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8977 0.5356 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2295 -2.0277 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 0.5992 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4525 1.6625 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3090 -0.3204 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2363 1.1807 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8805 -3.0529 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 -2.3150 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5119 0.7773 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 -1.7687 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4602 -0.4168 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9694 1.6959 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 -2.2987 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -2.0184 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2000 0.4488 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2688 -1.0681 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5778 0.4766 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7025 -3.4583 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 -4.2151 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1651 -4.6045 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 3.8562 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5819 4.5387 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 19 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 28 1 0 0 0 0
5 32 2 0 0 0 0
6 32 1 0 0 0 0
6 67 1 0 0 0 0
6 68 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 22 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 23 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 25 1 0 0 0 0
15 47 1 0 0 0 0
16 26 2 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 27 2 0 0 0 0
18 20 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
20 29 2 0 0 0 0
20 30 1 0 0 0 0
21 32 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 33 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 34 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
24 31 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
29 58 1 0 0 0 0
30 31 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
4.2 InChl
InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)
4.3 InChlKey
QSPOQCXMGPDIHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCCC4)N=C(C1)N
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
