3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-5.2684 1.5212 -1.3884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 -0.5492 -1.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7911 1.2673 -0.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 0.5100 1.7236 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 0.2000 0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6610 1.6130 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 0.0329 0.4445 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1113 1.8656 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 -0.0807 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 0.1911 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 0.4298 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2236 -1.3764 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1322 1.1143 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 3.3680 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 -0.0697 2.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2466 -1.5937 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 -2.4574 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -2.8921 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3598 -3.7559 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 -3.9733 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0693 -0.2269 1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2989 -0.8626 -2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 0.1651 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4250 -0.6668 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 1.3677 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5963 -0.2962 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5302 1.7384 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6489 0.9065 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7758 2.5099 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 -0.5117 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.3348 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 1.8080 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1273 0.7482 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 0.5707 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1997 -1.1163 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0252 0.0811 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5591 -0.5289 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 1.5227 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 0.0363 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9678 0.0331 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0962 1.4539 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1485 1.2697 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4327 3.5834 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 3.7390 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 3.9436 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0203 0.2765 3.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 -1.1640 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 -2.3118 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 -3.1377 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7919 -4.5976 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 -4.9848 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 -1.1892 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1808 -1.3266 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8856 -1.4623 -3.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 0.0852 -2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3984 -1.6072 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 2.0335 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4644 -0.9486 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 2.6849 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7645 2.6376 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6246 3.3544 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 2.5010 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 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
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
4.2 InChl
InChI=1S/C25H33NO3/c1-25(2)17-20(14-16-29-25)22(23-7-5-6-8-24(23)28-4)13-15-26-18-19-9-11-21(27-3)12-10-19/h5-12,18,20,22H,13-17H2,1-4H3/t20-,22-/m1/s1
4.3 InChlKey
WUVVKZOGORTHGC-IFMALSPDSA-N
4.4 Canonical SMILES
CC1(C[C@@H](CCO1)[C@@H](CCN=CC2=CC=C(C=C2)OC)C3=CC=CC=C3OC)C
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
