3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
0.0085 -0.6033 -2.6305 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4365 1.4688 -1.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 3.0413 0.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 -2.5528 0.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 1.6591 0.5813 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5772 -0.4956 -0.8946 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9544 -1.6960 -0.1535 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4449 0.3910 0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0162 -1.4269 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 -0.5286 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7594 1.1091 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 -1.8474 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0122 -0.3269 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 1.0461 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 0.2609 -1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4608 1.8222 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 -0.5178 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8356 -0.2096 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9996 0.7413 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 -1.6498 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3446 1.0730 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3695 0.9334 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6354 -1.4770 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1788 -0.2024 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -0.0121 -3.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2739 -0.9107 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3890 -2.2941 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 1.1725 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5059 -1.2354 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 -2.3647 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4515 1.8806 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6053 0.4746 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5512 -2.9306 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -2.5265 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6494 -1.6756 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5816 -0.9115 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1149 2.6591 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 -2.6533 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3404 1.2745 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 1.9336 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4414 1.0076 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7917 1.9273 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2818 -2.3482 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2469 -0.0879 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7516 0.4529 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 -0.8051 -4.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 0.7223 -4.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 18 2 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,14R,15E,18S)-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
4.2 InChl
InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18-/m0/s1
4.3 InChlKey
NKTORRNHKYVXSU-XXMLWKDOSA-N
4.4 Canonical SMILES
CC=C1CNC2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34
4.5 lsomeric SMILES
C/C=C\1/CN[C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 长春花 |
Madagascar Periwinkle |
Catharanthus roseus |
| 红丝线 |
Twoflower Red silkyarn |
Lycianthes biflora |
7. 相关靶点
8. 相关疾病
