3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.9684 1.8422 -2.7688 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1298 2.2169 1.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 0.7513 1.7293 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 -1.9101 0.1370 N 0 0 1 0 0 0 0 0 0 0 0 0
2.1980 0.9181 -0.8205 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 -0.1861 -0.8599 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2617 -0.7554 -0.7436 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7979 0.3333 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 -1.4890 -0.0743 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3489 -2.5027 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 -0.2714 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 0.9214 -0.5641 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0171 -2.9222 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 -0.9993 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3166 -2.3590 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7905 -2.1449 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7892 -0.2089 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9299 2.1705 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 0.9886 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1984 1.2553 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0757 -0.3909 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8151 -2.3566 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4471 2.0125 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0269 0.6263 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7154 1.8086 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 2.6517 2.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 -0.4290 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2528 -1.0792 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6715 0.7543 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 1.1441 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5471 -1.3033 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 -3.3702 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 -2.8751 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2350 0.5557 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2115 -3.2686 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7188 -3.7990 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1480 -3.0411 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 -2.2958 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 -2.4614 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7271 1.6425 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 2.9370 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 2.6465 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3336 -1.3075 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7216 -2.8342 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7717 -2.0594 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2065 2.9334 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8509 1.4821 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0202 0.4907 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4699 2.5852 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4532 1.8139 3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 3.4149 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2358 3.0924 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 47 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 22 2 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
4.2 InChl
InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,13,16-17,19,22,24H,1,8-12H2,2H3/t13-,16-,17-,19-/m0/s1
4.3 InChlKey
JGKCGXVOATXMRM-UHEFJODHSA-N
4.4 Canonical SMILES
COC(=O)C(CO)C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3
4.5 lsomeric SMILES
COC(=O)[C@@H](CO)[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3
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
