3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
5.0912 0.0452 1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 -1.3023 -1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 3.6055 -0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 -1.6357 -0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3947 -1.3443 -1.4845 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 0.3254 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6730 -0.0657 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 1.0298 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 1.2124 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 -0.7672 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0626 0.2783 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3107 -0.9561 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9833 1.6179 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 1.6112 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 -2.8747 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -3.4136 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1284 2.4223 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6626 2.4158 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 -2.4714 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9514 2.8213 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2940 -1.6328 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 -2.2717 -1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 -0.9366 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0215 -1.3985 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 -0.0143 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -0.4787 2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8464 0.2018 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8350 3.9766 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 -0.6860 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6919 0.8523 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 2.0276 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8127 1.1854 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1121 -0.9352 2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 -1.7462 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1879 -0.6715 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 0.8901 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 -1.2545 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 1.3149 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 1.3159 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5518 -3.6030 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 -2.6938 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 -4.3704 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4142 -3.6258 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 2.7335 -2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 2.6863 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3080 -2.7049 -2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0580 -1.0069 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2128 -1.9169 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9442 0.5174 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5992 -0.2922 3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4419 0.9136 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2923 3.1037 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 4.5993 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 4.5882 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 2 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 47 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 18 2 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
4.2 InChl
InChI=1S/C23H26N2O3/c1-27-19-8-6-18(7-9-19)23(11-14-28-15-12-23)22(26)24-13-10-17-16-25-21-5-3-2-4-20(17)21/h2-9,16,25H,10-15H2,1H3,(H,24,26)
4.3 InChlKey
VUUYASNDNAAXGR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2(CCOCC2)C(=O)NCCC3=CNC4=CC=CC=C43
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
