3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-3.3753 -2.3197 -0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7326 -1.7020 1.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0995 -2.5670 -0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 1.7139 -0.9937 N 0 0 2 0 0 0 0 0 0 0 0 0
2.0824 1.4910 1.0845 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6308 -0.6950 -0.5364 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9072 0.3042 -1.5239 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2569 0.1231 0.6394 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3482 1.7697 0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1602 0.9308 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5803 -0.0139 -1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4272 2.1084 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 1.1789 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 1.2470 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4919 0.4097 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 -1.4762 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7274 -1.7698 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 0.1214 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4771 1.2867 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2037 0.8101 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 -0.6558 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2180 0.3713 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 0.7533 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1280 -0.7202 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 -2.6740 2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4438 -0.0262 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 0.2901 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -0.5095 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2991 2.8150 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 0.3500 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 1.6307 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 0.5824 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 -1.0527 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8863 2.0999 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 3.1388 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2866 -2.0969 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4625 -0.8156 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 2.0701 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0471 2.0922 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 -2.8054 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 -1.2028 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 0.7545 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8529 -0.6574 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2670 0.3263 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 1.2937 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8892 -1.3192 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 -2.5378 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 -3.6849 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0126 -2.5109 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4500 -0.0905 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 40 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 2 3 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
4.2 InChl
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3
4.3 InChlKey
RCEFXZXHYFOPIE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)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
