3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.1525 -2.0472 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 -2.2015 -0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7281 -0.2002 0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2149 1.8266 -0.5154 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4822 0.7351 -1.2050 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7194 0.2454 0.7137 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7447 1.4253 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4269 -0.4663 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 3.0215 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 0.4454 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0757 -0.8704 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0600 0.6276 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9195 2.8016 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 1.4655 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -0.5110 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5533 -0.7763 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 1.2304 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 -1.0212 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6099 -1.6652 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 -0.9973 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 0.0032 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2163 -3.2148 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 0.1436 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 1.0889 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8612 -0.1137 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9341 1.1472 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2625 2.2759 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 -0.1875 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 -1.3358 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 3.3376 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 3.8607 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 0.9750 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4767 1.4785 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6244 3.6063 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 2.8692 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0280 -0.1156 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 -1.5742 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3615 2.0128 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -0.1942 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2088 -1.7210 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 -1.5525 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1950 -2.5116 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5111 -2.1056 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0135 -1.3662 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 -3.4612 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7649 -4.1103 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -2.8928 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8164 1.2130 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7542 -0.0843 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8116 -0.4432 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
4.2 InChl
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3
4.3 InChlKey
MKJIEFSOBYUXJB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC
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
