3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
4.5090 -1.3196 -0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 2.4768 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8821 3.7846 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 -2.5885 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 -0.9942 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0372 0.2438 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 -1.3367 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3022 -1.9083 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3416 -0.0119 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 1.5064 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0341 1.0683 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 -0.2660 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 1.8392 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 1.7862 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 -3.3520 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5628 0.8033 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 -2.8620 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 1.1488 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 3.0846 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 2.3929 1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 -3.0876 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2018 -2.9074 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8966 -3.3600 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 -3.1800 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4001 -3.4063 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6432 1.8228 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5220 3.7584 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6923 3.1275 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7962 3.4496 2.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -3.6000 -1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 -3.2290 3.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8605 5.1164 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0424 -0.6423 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 2.8429 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 -3.6628 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -3.9347 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5659 -3.6108 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9901 1.0203 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3259 0.2823 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3504 1.7495 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 0.1603 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4158 3.5975 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8707 2.5655 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 1.4063 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 -3.0548 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 -2.7330 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 -3.6217 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 1.3315 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 4.7674 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0562 3.4138 3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7070 3.3078 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 4.4489 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 -4.6655 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8248 -3.2752 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 -3.0380 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0293 -4.2491 3.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1377 -2.9046 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 -2.5629 3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 5.7829 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8908 5.4866 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 5.1406 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
4 7 2 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 26 1 0 0 0 0
18 41 1 0 0 0 0
19 27 2 0 0 0 0
19 42 1 0 0 0 0
20 29 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 30 1 0 0 0 0
24 25 1 0 0 0 0
24 31 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3,5-dimethylphenyl)-4-ethoxy-6-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]furan-8-imine
4.2 InChl
InChI=1S/C28H29NO3/c1-7-31-26-16-22(21-8-10-24(30-6)11-9-21)15-25(27-19(4)32-20(5)28(26)27)29-23-13-17(2)12-18(3)14-23/h8-16H,7H2,1-6H3
4.3 InChlKey
BMCDTDACINMCRG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC(=CC(=NC2=CC(=CC(=C2)C)C)C3=C(OC(=C13)C)C)C4=CC=C(C=C4)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
