3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-4.2364 1.2229 -0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2903 -3.3181 0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 -1.4479 -0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 0.7042 -0.6923 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0895 1.6386 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -0.7021 -0.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8558 0.8019 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 -1.0336 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5562 -0.1635 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3796 1.5753 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 3.1054 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6727 -2.7105 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 -3.2676 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8513 -2.8970 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 -1.4038 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7944 -0.5963 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 0.7217 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 1.8611 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -0.5758 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 -0.8609 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 1.7926 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3198 1.7596 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9253 2.0876 -2.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2388 0.2003 3.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5338 1.5058 2.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -0.9947 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 1.0594 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5621 1.0545 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6525 -2.0933 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2074 -0.8554 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4201 -0.3424 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8697 -0.4118 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5420 0.5527 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5529 1.9974 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 2.1319 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 3.5171 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 3.2076 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7155 3.7236 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4710 -1.0535 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4564 -4.3585 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 -2.9226 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7064 -3.3289 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8517 -3.3371 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7953 2.7447 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 -0.8003 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 -1.8717 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 2.8152 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4661 0.9312 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9936 1.6005 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6267 2.6820 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 1.2710 -3.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 3.0170 -3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 2.1635 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 0.0022 4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 2.3149 3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 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 13 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 2 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4R)-2,2-dimethyloxan-4-yl]-3-(1-propan-2-ylindol-3-yl)propanamide
4.2 InChl
InChI=1S/C21H30N2O2/c1-15(2)23-14-16(18-7-5-6-8-19(18)23)9-10-20(24)22-17-11-12-25-21(3,4)13-17/h5-8,14-15,17H,9-13H2,1-4H3,(H,22,24)/t17-/m1/s1
4.3 InChlKey
HPBCDTHLHNPLFF-QGZVFWFLSA-N
4.4 Canonical SMILES
CC(C)N1C=C(C2=CC=CC=C21)CCC(=O)N[C@@H]3CCOC(C3)(C)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
