3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
0.1765 1.1431 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7155 0.7279 -2.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2599 -1.3612 -1.9460 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 3.2819 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6521 -0.6337 -2.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3391 1.1480 2.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2539 -0.3360 0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6840 -0.3246 1.6494 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.6924 -2.8923 0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 -0.6248 0.6667 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0865 0.4173 -0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5878 0.8742 -0.7624 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4743 -1.1473 0.4329 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0688 -1.6578 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 -0.3412 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2144 -0.0648 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 -0.4373 2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 -1.5748 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 1.7628 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0393 1.0730 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 1.6284 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 -0.2023 -1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 -2.8662 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 -1.3477 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0285 3.0966 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4368 -3.9533 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -2.4399 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 3.8406 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -3.7315 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 2.0767 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 0.2770 -4.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 1.4401 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 1.5913 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9586 0.6921 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 0.0952 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5653 0.9943 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0218 0.2462 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7691 -0.7382 -3.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7973 1.9281 3.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3255 -1.6598 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 1.3896 -1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 -1.9866 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5774 -0.0123 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 -0.9678 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4640 -0.4379 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 1.0222 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 -1.4699 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 0.1730 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 1.6537 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0742 1.0774 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 2.1801 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 2.3200 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9519 -0.4031 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 3.6870 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 -4.9535 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 -2.2968 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0001 3.3243 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2636 4.1809 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7479 4.7459 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6241 -4.5682 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 1.1098 -4.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 -0.5476 -4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2678 -0.0297 -4.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 2.1819 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2907 0.6122 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 -1.3523 -4.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5819 0.2381 -3.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 -1.2596 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5458 1.9458 4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 1.4679 3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6333 2.9675 2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7233 -2.3467 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9876 -1.6803 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3684 -1.9864 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 30 1 0 0 0 0
2 22 1 0 0 0 0
2 31 1 0 0 0 0
3 22 2 0 0 0 0
4 30 2 0 0 0 0
5 35 1 0 0 0 0
5 38 1 0 0 0 0
6 36 1 0 0 0 0
6 39 1 0 0 0 0
7 37 1 0 0 0 0
7 40 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 14 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
19 25 2 3 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
25 28 1 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 65 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 13-ethylidene-18-[(3,4,5-trimethoxybenzoyl)oxymethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
4.2 InChl
InChI=1S/C31H34N2O7/c1-6-18-16-33-12-11-30-20-9-7-8-10-22(20)32-27(30)23(33)15-21(18)31(30,29(35)39-5)17-40-28(34)19-13-24(36-2)26(38-4)25(14-19)37-3/h6-10,13-14,21,23H,11-12,15-17H2,1-5H3
4.3 InChlKey
VFYWKVVSDATOPJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=C1CN2CCC34C5=CC=CC=C5N=C3C2CC1C4(COC(=O)C6=CC(=C(C(=C6)OC)OC)OC)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
