3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
9.7233 0.3777 0.9532 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 0.0578 -2.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0672 0.0747 -0.7959 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.8753 1.8094 -2.1639 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 0.1536 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 0.4435 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 -0.2736 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 -0.5133 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 0.8311 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 -1.4112 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 -0.3448 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 0.6631 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3855 0.0060 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8499 -0.0763 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 -0.2408 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 1.6376 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 -2.1330 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9673 0.5720 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1018 -1.9098 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3021 0.0355 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 2.2440 2.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9128 -3.5188 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7229 1.1784 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2086 -3.2957 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3192 2.9890 -1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 1.9161 -3.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1047 2.0144 2.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1142 -4.1002 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8566 -0.6126 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1211 0.7900 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2227 -0.5068 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4871 0.8956 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0380 0.2474 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9632 0.0987 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 1.5076 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 0.0367 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4244 -1.3606 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 -0.2328 -2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 -1.6104 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 -1.3757 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0084 0.3146 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 1.0512 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 -0.5792 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2413 -0.2976 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 1.8555 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 -1.7149 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4662 -0.0785 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1349 -1.3261 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 2.8956 3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 -4.1461 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7924 0.9985 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -3.7497 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7912 3.8808 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 3.0313 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5199 2.9930 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7136 2.6761 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 0.9634 -4.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 2.2081 -4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6929 2.4863 3.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1930 -5.1795 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2608 -1.2288 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7247 1.3173 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6395 -1.0216 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1102 1.4886 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 16 2 0 0 0 0
9 18 1 0 0 0 0
10 17 2 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
18 23 2 0 0 0 0
18 47 1 0 0 0 0
19 24 2 0 0 0 0
19 48 1 0 0 0 0
20 29 2 0 0 0 0
20 30 1 0 0 0 0
21 27 2 0 0 0 0
21 49 1 0 0 0 0
22 28 2 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
23 51 1 0 0 0 0
24 28 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 31 1 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
4.2 InChl
InChI=1S/C29H31ClN2O/c1-31(2)28(33)29(25-9-5-3-6-10-25,26-11-7-4-8-12-26)19-22-32-20-17-24(18-21-32)23-13-15-27(30)16-14-23/h3-17H,18-22H2,1-2H3
4.3 InChlKey
UUHAGHSPKICYQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)C(CCN1CCC(=CC1)C2=CC=C(C=C2)Cl)(C3=CC=CC=C3)C4=CC=CC=C4
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
