3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-3.7965 0.3995 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 -1.8807 1.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 -3.0022 -0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5516 -1.6821 -0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5179 0.1039 -1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2359 -0.3258 -0.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5038 0.6539 -0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 2.0006 -0.4297 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9722 2.6823 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4740 1.9124 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 0.8928 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 -0.4798 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2857 -0.2795 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3981 4.0932 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 2.7108 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8640 0.4915 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 1.1036 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -1.7118 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 -1.1930 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5223 -0.6736 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4675 0.1747 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 -0.9684 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 -1.8912 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 -0.6809 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6084 0.5250 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0155 0.0534 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 -2.9341 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9409 0.1426 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1378 -0.2374 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4708 2.6080 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3838 2.1251 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 1.5777 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 2.8871 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 4.6673 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 4.6398 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3125 4.0878 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 3.1584 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 1.7180 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4749 3.3173 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 1.4161 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1743 2.0078 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7372 -2.6155 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 -2.0926 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2006 -0.0765 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6235 1.5768 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9890 -0.9775 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4247 0.6397 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -2.5336 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 -3.5699 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7898 -3.5408 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5461 -0.4681 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0091 1.1830 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5175 -1.7191 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1119 -0.6121 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7889 -0.8521 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2532 0.8029 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 23 2 0 0 0 0
4 24 1 0 0 0 0
4 53 1 0 0 0 0
5 24 2 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
4.2 InChl
InChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26)/t17-/m0/s1
4.3 InChlKey
KBXLMOYQNDMHQT-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(C)C1CC2=CC(=C(C=C2C3=CC(=O)C(=CN13)C(=O)O)OC)OCCCOC
4.5 lsomeric SMILES
CC(C)[C@@H]1CC2=CC(=C(C=C2C3=CC(=O)C(=CN13)C(=O)O)OC)OCCCOC
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
