3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-8.1786 -0.9001 -1.8073 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 -3.6898 -1.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0167 3.1565 -0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8225 -0.5245 -0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4427 -0.5680 -0.6156 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3690 -2.9197 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1740 1.5045 -0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5124 1.5359 0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8122 -3.0419 -0.7900 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2638 -2.0554 1.3842 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1165 -3.1210 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1568 -1.6360 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6452 -0.6604 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 -3.4143 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 -2.3255 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8351 0.7473 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 -1.9801 2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 -3.1591 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 1.8516 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 -2.1935 1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9614 -2.7410 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6682 3.0003 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 1.6988 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 2.7132 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 4.0147 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5311 3.8712 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 2.5636 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4969 3.7710 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 0.4672 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 0.5736 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5954 -0.0962 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 1.3397 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9689 0.0044 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5583 1.4403 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4504 0.7727 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 -3.7638 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 -2.0788 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8886 -4.1197 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1820 -2.9375 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 -1.4869 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9066 -1.5965 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 0.0787 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 -0.4591 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 -4.5091 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0123 -3.1049 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9119 0.8896 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6577 0.8051 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1804 -1.5110 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 -1.8888 2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 -2.9075 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1755 0.8014 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 4.9193 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 4.6703 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0787 3.4017 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5899 3.7733 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1466 4.8061 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1743 3.2129 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8988 2.3754 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 -0.6904 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5234 1.8470 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9334 2.0322 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5175 0.8601 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 29 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 27 2 0 0 0 0
8 29 1 0 0 0 0
8 58 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-bromo-N-[(Z)-[4-methoxy-3-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]benzamide
4.2 InChl
InChI=1S/C27H27BrN4O3/c1-35-25-9-8-18(13-29-30-27(34)20-4-2-5-23(28)12-20)10-22(25)17-31-14-19-11-21(16-31)24-6-3-7-26(33)32(24)15-19/h2-10,12-13,19,21H,11,14-17H2,1H3,(H,30,34)/b29-13-/t19-,21+/m1/s1
4.3 InChlKey
GUZNBJVWGXUUJC-HWHCNVKISA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)/C=N\NC(=O)C2=CC(=CC=C2)Br)CN3C[C@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4
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
