3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
2.0179 0.4184 2.7984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4838 -4.5026 0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0404 0.3528 -0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3280 -3.8201 -0.1218 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.5506 -3.4349 -2.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 1.0178 0.8418 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 0.9521 1.5401 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 4.8687 1.0223 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2474 -0.3299 1.3091 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4814 -3.3059 -0.8921 N 0 3 0 0 0 0 0 0 0 0 0 0
4.6985 -0.6747 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1127 -1.2503 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8132 0.0465 -1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6537 -2.1699 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 -0.8768 -2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6689 -1.4789 -2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3713 0.3820 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5560 -1.7132 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 -1.5455 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6438 -2.8184 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0270 0.9893 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 -2.4830 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6117 -3.7560 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 1.7031 1.1369 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4913 -3.5882 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 3.1538 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 3.9039 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 4.4594 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5899 4.1718 1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8708 5.0587 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2113 0.3187 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 -4.2696 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1964 4.5100 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3678 5.7086 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 5.1568 -2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5503 5.7462 -2.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3120 -1.0787 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2649 -1.6597 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4093 -1.2356 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 -2.3978 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4594 -1.9737 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4123 -2.5548 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8189 -0.4138 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1470 -1.7669 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 0.5275 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5339 0.8724 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0469 -3.0806 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6709 -2.4867 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3992 -0.3062 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5903 -1.6786 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4261 -0.6850 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9664 -2.1933 -2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1306 1.1727 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 -0.0696 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 1.5909 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -0.6976 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 -2.9777 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 -2.2892 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -4.6126 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8718 1.6916 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 3.6837 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7539 3.1754 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5379 0.8450 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 3.9287 2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 5.1961 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3380 -5.0920 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3405 -4.2928 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 -3.3455 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 4.0552 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3506 6.1677 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2435 -0.2591 2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 5.1987 -3.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 6.2433 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2002 -1.5447 2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7106 -0.8178 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0389 -2.8361 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 -2.0763 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 25 1 0 0 0 0
2 32 1 0 0 0 0
3 31 2 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
6 55 1 0 0 0 0
7 24 1 0 0 0 0
7 31 1 0 0 0 0
7 63 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 65 1 0 0 0 0
9 31 1 0 0 0 0
9 37 1 0 0 0 0
9 71 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 56 1 0 0 0 0
20 23 2 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 33 2 0 0 0 0
29 64 1 0 0 0 0
30 34 2 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 35 1 0 0 0 0
33 69 1 0 0 0 0
34 36 1 0 0 0 0
34 70 1 0 0 0 0
35 36 2 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 74 1 0 0 0 0
39 41 2 0 0 0 0
39 75 1 0 0 0 0
40 42 2 0 0 0 0
40 76 1 0 0 0 0
41 42 1 0 0 0 0
41 77 1 0 0 0 0
M CHG 2 4 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(1H-indol-3-yl)-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(4-nitrophenyl)carbamoylamino]propanamide
4.2 InChl
InChI=1S/C32H35N5O5/c1-42-26-15-9-23(10-16-26)32(17-5-2-6-18-32)21-34-30(38)29(19-22-20-33-28-8-4-3-7-27(22)28)36-31(39)35-24-11-13-25(14-12-24)37(40)41/h3-4,7-16,20,29,33H,2,5-6,17-19,21H2,1H3,(H,34,38)(H2,35,36,39)/t29-/m0/s1
4.3 InChlKey
JOKVJNCYOSFDGC-LJAQVGFWSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2(CCCCC2)CNC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2(CCCCC2)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]
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
