3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
1.0528 1.5305 -0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1907 -0.0658 -0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8474 -0.7696 0.1623 N 0 0 1 0 0 0 0 0 0 0 0 0
1.4920 -0.2681 0.9533 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0083 0.2592 -0.4942 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4967 -0.0990 -0.4255 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2770 1.6551 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2662 -1.4925 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6336 -2.0990 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 -2.5334 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2802 -0.4334 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7543 2.0212 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5870 0.9333 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 -0.0225 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0150 -1.4231 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6345 0.5676 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 0.2351 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 1.2051 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 0.8666 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9660 1.4294 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 -0.0094 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 1.1165 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0470 -0.3226 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8652 0.2405 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6812 -0.6816 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7346 0.2162 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2375 -2.0560 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2853 0.3015 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0003 0.6131 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9789 1.6958 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 2.4106 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 -1.4498 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2198 -1.8078 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2286 -2.8458 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9732 -2.1103 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 -2.7090 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 -3.4903 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6264 -0.4494 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8629 -1.1856 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9279 2.9820 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0581 2.1383 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6527 1.1600 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3809 0.9134 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0114 0.9886 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3943 -0.7042 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5138 -2.3251 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 -1.5744 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2826 -1.2593 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2015 0.2680 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -0.7840 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 1.1953 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 2.2355 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 2.1134 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0605 -0.4558 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9482 1.5714 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4625 -1.0066 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8752 -0.8300 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3164 1.1979 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1375 -0.2264 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5624 0.3931 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6254 -2.5611 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4588 -2.6838 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0423 -1.9799 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 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 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 23 2 0 0 0 0
21 54 1 0 0 0 0
22 24 2 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 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-methyl-3-(4-propan-2-yloxyphenyl)propanamide
4.2 InChl
InChI=1S/C23H36N2O2/c1-18(2)27-21-12-9-19(10-13-21)11-14-23(26)24(3)17-20-7-6-16-25-15-5-4-8-22(20)25/h9-10,12-13,18,20,22H,4-8,11,14-17H2,1-3H3/t20-,22+/m0/s1
4.3 InChlKey
GPWULONUYSOOOR-RBBKRZOGSA-N
4.4 Canonical SMILES
CC(C)OC1=CC=C(C=C1)CCC(=O)N(C)C[C@@H]2CCCN3[C@@H]2CCCC3
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
