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
-3.7971 4.5198 -0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 3.3583 0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4589 0.3910 0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 -1.0202 0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1285 -2.7492 0.7814 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.6738 1.5055 -0.5079 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.2663 -1.8079 0.6686 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7937 -0.3266 0.6847 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1104 -2.1089 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 -0.0625 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -2.5006 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8223 -1.0683 2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5799 -4.1521 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0153 0.0958 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5877 -3.5557 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3975 -4.4931 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 1.8138 -1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8356 2.3386 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 1.4373 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6588 3.7448 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 2.2302 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 0.2781 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 -0.1055 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 1.8666 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 0.7075 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3793 -1.3073 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 2.7116 1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 5.8448 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 -2.2032 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5613 -1.5834 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1708 -0.7358 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6796 -3.0633 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9199 -1.9507 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 0.2770 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 -1.9438 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9766 -1.4380 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 -0.1575 2.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5639 0.9582 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4823 -3.1773 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 -2.7102 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 -0.9042 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3149 -0.9175 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1789 -4.3684 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7082 -4.8176 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5941 -0.0911 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1290 -0.5397 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 -3.7623 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2956 -3.7255 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 -5.5296 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 -4.4209 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 2.8809 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 1.3263 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7665 1.9501 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0190 2.3707 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 4.2373 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5677 3.7098 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9273 -0.3054 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4077 3.7232 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 2.7639 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 2.3311 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 3.8069 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 5.8360 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 6.3548 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6019 6.3910 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4522 -1.6208 -3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 -2.8681 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1272 -2.4642 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 -3.7017 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 -3.7201 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 -2.4801 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 28 1 0 0 0 0
2 21 1 0 0 0 0
2 61 1 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 31 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 14 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 33 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 32 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(2-methoxyethyl)amino]methyl]-4-ethyl-7-hydroxy-8-methylchromen-2-one
4.2 InChl
InChI=1S/C26H38N2O4/c1-4-19-15-24(29)32-26-18(2)25(30)21(14-22(19)26)17-27(12-13-31-3)16-20-8-7-11-28-10-6-5-9-23(20)28/h14-15,20,23,30H,4-13,16-17H2,1-3H3/t20-,23+/m0/s1
4.3 InChlKey
HUCOICWDMNKTBK-NZQKXSOJSA-N
4.4 Canonical SMILES
CCC1=CC(=O)OC2=C1C=C(C(=C2C)O)CN(CCOC)C[C@@H]3CCCN4[C@@H]3CCCC4
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
