3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-3.3768 -2.1188 0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 -0.9838 -1.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1752 0.3084 1.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 1.5398 -1.2607 N 0 3 2 0 0 0 0 0 0 0 0 0
2.3681 0.8858 0.5496 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2448 0.0058 -1.3915 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0277 1.7136 -0.0042 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1697 0.7518 0.8896 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9031 -0.4430 -0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8226 1.4087 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 2.3218 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 -0.8155 -1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 1.7983 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 0.7604 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2586 2.1019 -2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -0.4014 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1770 -1.1928 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 -1.0165 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1869 2.2151 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1734 -0.1913 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 1.9807 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 -2.1945 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 1.7007 1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4714 -0.4932 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3686 -2.5068 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 -1.6683 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5621 -2.9096 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 -3.8820 1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9807 1.3247 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 -0.0780 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 2.7580 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 0.4060 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -1.1457 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2804 0.7618 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0047 2.3470 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8247 2.2026 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 3.3736 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 -0.6785 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 -1.8850 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7175 1.6398 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 3.1811 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 1.8910 -3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6896 2.9643 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4051 2.6443 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 1.5805 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 2.5380 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 -2.8582 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2937 1.6150 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7302 2.4013 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3899 0.7338 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8444 -3.4148 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0630 -1.9374 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5288 -3.4615 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4403 -2.2543 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 -4.5320 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6541 -3.3446 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5351 -4.5039 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1798 2.0881 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9338 0.8945 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4855 1.7964 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 17 2 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 17 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 19 2 0 0 0 0
14 16 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 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
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
M CHG 1 4 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl (1S,12S,13R,14R,15E,17R)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
4.2 InChl
InChI=1S/C24H31N2O3/c1-6-14-13-26(4)18-12-17-15-9-8-10-20(28-5)23(15)25(3)22(17)19(26)11-16(14)21(18)24(27)29-7-2/h6,8-10,16,18-19,21H,7,11-13H2,1-5H3/q+1/b14-6-/t16-,18-,19-,21+,26+/m0/s1
4.3 InChlKey
QYLOWVPDEGEWFW-FILIXQCFSA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H]1[C@H]\2C[C@H]3C4=C(C[C@@H]1[N@+]3(C/C2=C/C)C)C5=C(N4C)C(=CC=C5)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
