3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 56 0 1 0 0 0 0 0999 V2000
4.1623 -0.3673 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0948 3.3660 0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 3.0982 1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7428 -1.0326 1.2541 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.0024 0.9790 -0.7620 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 -0.3018 -1.0410 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3306 -0.4187 0.2744 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0052 -1.1086 -0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5801 0.6549 -0.8484 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2556 -0.8738 -1.0789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8400 1.2337 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4067 1.8274 -0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1395 -0.4551 -2.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 0.0057 -2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 -1.7225 0.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2107 -0.0114 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -1.9581 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7854 -1.0278 2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 -1.1475 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5934 -0.2471 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 2.8269 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0174 -2.4211 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9301 -0.5875 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 -2.7818 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3093 -1.8708 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4751 4.3419 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -2.1500 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6573 -1.0507 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 1.7676 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 1.3981 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 2.4139 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1701 -1.4967 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 0.1341 -3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5516 0.7267 -3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 -0.8515 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 -2.5040 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 -0.0393 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 0.9810 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 -2.9979 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4504 -1.8021 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 -0.6779 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 -2.0083 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 1.5868 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 -3.1168 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 0.1070 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -3.7739 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 -2.1717 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4822 4.6908 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 3.8930 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 5.1947 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 43 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 21 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 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 (1R,2R,4S,9S,17S,18S,22S)-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10,12,14-triene-18-carboxylate
4.2 InChl
InChI=1S/C21H24N2O3/c1-25-17(24)13-10-19-6-7-21(13)20(12-4-2-3-5-14(12)22-21)8-9-23(18(19)20)11-15-16(19)26-15/h2-5,13,15-16,18,22H,6-11H2,1H3/t13-,15+,16+,18-,19+,20+,21+/m1/s1
4.3 InChlKey
PKVIZXKEMISSGB-QHDBMQRRSA-N
4.4 Canonical SMILES
COC(=O)[C@H]1C[C@]23CC[C@@]14[C@]5([C@@H]2N(CC5)C[C@H]6[C@@H]3O6)C7=CC=CC=C7N4
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
