3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
4.4430 1.3305 0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 -4.3763 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 -0.3387 -2.9164 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 -2.6478 -1.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3983 1.8235 -2.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6744 2.7825 2.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7077 -1.7045 0.6182 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.0895 1.4436 -0.8652 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 -0.6726 -0.4514 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6224 0.0897 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8254 -0.8588 -0.6041 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0202 -2.3287 0.8908 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8871 0.2397 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3784 -2.6752 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 -1.9858 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0841 -1.2915 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 -0.0310 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -0.0503 -0.5861 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8783 1.0681 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2929 1.9789 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -3.0999 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1051 0.9779 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 -2.3705 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3042 0.6162 -1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1323 1.3806 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 3.1887 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 -3.4739 2.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7528 2.5877 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 3.4765 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5834 2.2492 1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4824 0.1504 -4.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0375 2.5218 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8303 -1.1531 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 0.8414 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 0.6382 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7077 -1.3514 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -3.0349 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 -3.2142 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 -3.4252 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 -1.0401 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0937 -1.7102 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 -0.6933 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 1.8828 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6557 0.5584 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 1.8890 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6721 -1.8742 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6179 0.6972 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4335 3.8812 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2847 -4.4158 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5370 -3.6480 2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 -3.2159 3.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7197 2.8331 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6463 4.4084 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3360 -4.8969 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 -0.7078 -4.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6414 0.7989 -4.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4311 0.6858 -4.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5416 1.6010 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4925 2.9291 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1409 3.2573 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 30 1 0 0 0 0
2 21 1 0 0 0 0
2 54 1 0 0 0 0
3 24 1 0 0 0 0
3 31 1 0 0 0 0
4 21 2 0 0 0 0
5 24 2 0 0 0 0
6 30 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 37 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 23 2 3 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
20 26 2 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-acetyloxy-1-methoxy-1-oxopropan-2-yl)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylic acid
4.2 InChl
InChI=1S/C24H28N2O6/c1-4-14-11-26-20(9-16(14)18(24(30)31-3)12-32-13(2)27)22-17(10-21(26)23(28)29)15-7-5-6-8-19(15)25-22/h4-8,16,18,20-21,25H,9-12H2,1-3H3,(H,28,29)
4.3 InChlKey
VEQWPBRKMLTDQE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=C1CN2C(CC1C(COC(=O)C)C(=O)OC)C3=C(CC2C(=O)O)C4=CC=CC=C4N3
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
