3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-3.8847 -3.0868 -0.6819 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5712 -0.5634 0.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 -0.2937 -0.1587 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 -0.5239 -0.0668 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5305 -1.2270 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 -2.7468 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 -1.0970 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0573 -0.7733 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 -2.6170 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7284 1.0118 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6706 -3.6094 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0957 -3.1272 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 -0.0289 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 1.6785 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 1.7140 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7398 3.0596 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2711 3.0951 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0980 3.7679 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2190 0.3820 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2958 5.2444 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 0.1299 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3254 -0.9584 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2650 0.9894 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6485 -1.1921 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5881 0.7557 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2798 -0.3351 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1561 0.3516 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5029 -0.7375 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2768 -1.0240 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7494 -0.7636 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 -0.7467 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 -0.4830 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 -1.8353 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0761 -2.9413 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 -3.0904 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 -3.3383 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 -3.5559 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 -4.6695 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3083 -4.1946 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1076 -2.9020 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9248 -2.5916 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 -0.3502 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 1.0525 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 1.1509 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 1.2524 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 -1.2991 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 3.5721 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5485 3.6371 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 0.0546 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0366 1.4647 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3402 5.4733 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 5.6945 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 5.7212 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 -1.6330 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 1.8405 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1822 -2.0436 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0174 1.4601 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6415 0.3302 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1840 0.0188 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2150 1.3628 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
3 46 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 32 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 14 2 0 0 0 0
10 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 25 2 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
4.2 InChl
InChI=1S/C24H33NO2/c1-19-5-9-21(10-6-19)24(14-16-27-23(2,3)18-24)13-15-25-17-20-7-11-22(26-4)12-8-20/h5-12,25H,13-18H2,1-4H3/t24-/m1/s1
4.3 InChlKey
DPBZJXPNBZVODK-XMMPIXPASA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)[C@@]2(CCOC(C2)(C)C)CCNCC3=CC=C(C=C3)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
