3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
0.3068 1.1193 2.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3793 4.2153 -0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 -0.1893 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7681 1.0787 -0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3933 -1.3507 0.7313 N 0 0 1 0 0 0 0 0 0 0 0 0
1.0207 1.4899 0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 -0.6994 -0.5668 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6397 -0.1797 -0.6378 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1102 0.4327 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -1.3322 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4666 -2.4666 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0047 -2.0276 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7779 -1.8520 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5484 -0.0671 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 1.0093 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8040 -0.7501 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 1.9683 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 1.5058 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 3.1251 -1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 1.9942 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 1.1305 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 3.3507 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 1.6211 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 3.8423 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 2.9796 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 5.3280 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6286 0.6883 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 -1.0705 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2358 -0.7419 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -2.4431 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3311 -1.6747 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9144 -2.8814 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 -3.3079 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4314 -4.1846 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 -4.6110 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 -5.0493 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2215 -1.4503 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4924 0.1242 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0155 1.2405 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9140 0.8674 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7418 -2.0663 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 -1.0044 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6732 -2.8943 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 -3.2690 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 -1.3691 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 -2.9057 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 -2.6591 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9721 -2.2737 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7292 -0.7722 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2430 0.7696 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0328 1.8449 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5027 0.7290 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8139 -1.1753 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7594 -0.0099 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 2.3091 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 1.1397 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2755 3.4400 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 2.8435 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7790 4.0351 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0518 4.8991 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 3.3818 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9981 6.1340 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 5.6825 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 5.0622 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0021 -2.7129 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7279 -1.3684 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1494 -1.6585 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 -2.2183 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9047 -2.9804 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 -4.5255 -2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0482 -5.2842 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1032 -6.0637 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 27 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 38 1 0 0 0 0
9 14 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 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
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 16 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 19 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 20 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 34 1 0 0 0 0
32 68 1 0 0 0 0
33 35 2 0 0 0 0
33 69 1 0 0 0 0
34 36 2 0 0 0 0
34 70 1 0 0 0 0
35 36 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
4.2 InChl
InChI=1S/C30H36N2O4/c1-21-27(33)24-13-8-14-25(29(24)36-28(21)22-10-4-3-5-11-22)30(34)32(18-19-35-2)20-23-12-9-17-31-16-7-6-15-26(23)31/h3-5,8,10-11,13-14,23,26H,6-7,9,12,15-20H2,1-2H3/t23-,26+/m0/s1
4.3 InChlKey
YMXUNRODJDLERY-JYFHCDHNSA-N
4.4 Canonical SMILES
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)N(CCOC)C[C@@H]3CCCN4[C@@H]3CCCC4)C5=CC=CC=C5
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
