3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
2.4520 -0.3471 -2.7779 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 -3.2135 0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6400 -3.6504 -0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5636 0.0218 -0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5416 2.1278 1.2658 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1434 -1.5891 0.6421 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 1.4642 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1652 0.5642 0.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9906 0.7280 -0.6803 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1401 1.0256 2.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -0.9568 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5279 2.3933 2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 -0.5462 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 0.6504 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 0.3578 -2.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3060 -1.4533 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1869 1.6572 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 3.2516 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -0.6586 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 2.8164 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 1.7447 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0407 1.5951 -2.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4999 -2.8985 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 -0.8901 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 1.5146 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 0.2113 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 -4.5997 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0444 -1.3206 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3775 2.2422 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4691 0.3427 2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1283 1.0864 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 3.1737 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 2.6606 3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 -0.2750 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -1.0762 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 -0.3065 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9532 1.3754 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9383 3.6185 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 4.0837 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 -2.5744 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1834 3.4555 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9951 2.7544 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 2.3230 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 2.0973 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 1.3063 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8017 -1.9161 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 -0.5877 -3.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 2.3587 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 -4.7205 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 -4.9315 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 -5.1989 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1024 -1.2866 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9939 -1.7609 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5359 -1.9356 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 47 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 23 2 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
15 36 1 0 0 0 0
16 23 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 24 1 0 0 0 0
20 41 1 0 0 0 0
21 25 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 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 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,12S,19R)-12-[(1R)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
4.2 InChl
InChI=1S/C22H26N2O4/c1-13(25)21-7-4-9-24-10-8-22(20(21)24)16-6-5-14(27-2)11-17(16)23-18(22)15(12-21)19(26)28-3/h4-7,11,13,20,23,25H,8-10,12H2,1-3H3/t13-,20+,21+,22+/m1/s1
4.3 InChlKey
ASAFZNAXYPDIJR-MCLJMYSDSA-N
4.4 Canonical SMILES
CC(C12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC)O
4.5 lsomeric SMILES
C[C@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC)O
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
