3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-0.3501 -1.2663 -1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5801 0.4200 2.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1823 3.2255 -1.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4535 -0.5468 0.4789 N 0 0 1 0 0 0 0 0 0 0 0 0
0.9842 -0.8952 1.2771 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4857 1.0479 -1.0569 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 -1.4337 1.2627 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4766 -2.1009 -0.9797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4161 -2.6836 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 -1.1650 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -0.5702 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 -0.2520 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8166 -1.9196 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -1.7484 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5642 0.6966 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 -0.2291 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -2.7033 -2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7022 -2.4155 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8752 0.6885 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 2.0534 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6756 0.2480 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2427 -3.2143 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 -3.3568 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2495 0.4770 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2763 1.7527 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0751 2.9080 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1635 2.3604 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0248 1.3298 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 2.6054 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 2.3940 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5055 4.2934 -1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 -1.7233 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 -2.8521 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5288 -3.2724 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 -3.3441 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6937 -0.4039 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 -1.7617 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5074 0.2100 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2679 -1.1731 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6329 -0.9770 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 0.3765 2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 -2.3847 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8433 -2.8021 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4043 2.4549 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9630 -0.7988 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1878 -3.7253 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 -3.9702 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 -0.3421 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 1.9337 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8610 3.9690 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8262 2.9844 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0951 1.1609 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 3.4122 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2587 4.8531 -2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0585 4.9913 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 3.9188 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 21 1 0 0 0 0
6 27 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 23 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
4.2 InChl
InChI=1S/C25H25N3O3/c1-30-20-10-8-18(9-11-20)16-28-22-6-2-3-7-24(22)31-21-13-23(25(28)29)27(17-21)15-19-5-4-12-26-14-19/h2-12,14,21,23H,13,15-17H2,1H3/t21-,23-/m0/s1
4.3 InChlKey
UONFGQQHCOGIOW-GMAHTHKFSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CN2C3=CC=CC=C3O[C@H]4C[C@@H](C2=O)N(C4)CC5=CN=CC=C5
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
