3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-5.0532 -0.0175 1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8917 -0.3651 -0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1325 -0.6397 2.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 3.1890 -1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0318 4.0768 1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 -3.3754 0.0898 N 0 0 1 0 0 0 0 0 0 0 0 0
4.5049 -0.7123 -0.1468 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5719 -1.4978 0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0443 -1.6926 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 -1.0924 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 -1.2640 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -2.7750 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 -0.6768 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 -2.6574 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 -1.0308 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3574 -2.8763 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1688 -0.4317 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 -0.6076 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6605 -2.1589 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 -4.7901 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5296 0.0067 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1283 0.4251 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2307 -0.0710 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 1.4021 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 1.4290 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 1.8409 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1447 1.8714 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 2.7485 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3385 2.7619 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 3.2025 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5513 0.1385 3.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2487 -0.5647 -2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1637 2.6853 -2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 3.5192 2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 -0.6766 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -2.7140 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 -1.0244 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0221 -2.5812 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 -3.4888 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -0.5649 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 -1.5825 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5572 -2.9337 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 -1.1886 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 -2.5790 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5938 -3.9446 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4419 -2.4061 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0135 -2.5132 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -4.9333 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2232 -5.3340 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9582 -5.2770 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 0.8770 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9720 -0.6386 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 0.8794 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 -0.4647 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9073 1.8985 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0858 1.8080 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 1.4932 -2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2366 3.1086 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 0.4720 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 0.9191 3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2043 -0.8139 3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7103 0.1217 -2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1297 -1.6115 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3134 -0.3266 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 2.9999 -3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 1.6000 -2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 3.1295 -2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7298 2.9133 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 2.9112 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 4.3407 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 31 1 0 0 0 0
2 18 1 0 0 0 0
2 32 1 0 0 0 0
3 23 2 0 0 0 0
4 29 1 0 0 0 0
4 33 1 0 0 0 0
5 30 1 0 0 0 0
5 34 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
28 58 1 0 0 0 0
29 30 2 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
4.2 InChl
InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1
4.3 InChlKey
ACRHBAYQBXXRTO-OAQYLSRUSA-N
4.4 Canonical SMILES
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CC3CC4=CC(=C(C=C34)OC)OC
4.5 lsomeric SMILES
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC
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
