3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-2.4802 2.1498 1.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 -1.0365 -2.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 0.0837 -0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 -0.1148 1.7713 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -4.6867 0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 2.0443 -0.9334 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7010 2.3911 -0.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2112 2.7825 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 2.4300 1.3702 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1541 2.3851 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 2.4896 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7486 2.4848 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 1.3762 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 1.0603 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0641 1.5332 -3.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8567 3.8703 -2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8123 2.6010 3.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 1.0995 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 -1.0405 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9994 -0.2430 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8258 -1.3437 2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9582 -2.3058 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 -0.6396 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 -3.5298 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 -2.2709 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7908 0.3409 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6082 -1.9889 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9683 -4.6809 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 -3.4783 1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2349 -0.0281 -1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0520 -2.3578 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3656 -1.3773 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 0.9675 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 3.3753 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7849 2.5849 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 3.8684 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 3.2025 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0845 2.1593 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7366 2.5768 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7434 1.6709 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 1.3269 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 0.3050 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1375 0.7489 2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 1.7517 -4.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2901 0.4662 -2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 1.7145 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 4.5111 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9473 4.1287 -3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 4.1424 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 3.4520 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 2.7559 3.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 1.6935 3.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 -0.0176 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4468 0.7212 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -0.9565 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 -1.2027 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 -2.0026 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3119 -1.8379 2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -3.6002 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1525 -1.3500 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6957 1.3959 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3697 -2.7627 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1717 -5.6606 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7565 -3.5057 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4791 0.7353 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1541 -3.4083 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7115 -1.6646 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
3 53 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 28 2 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
25 29 2 0 0 0 0
25 60 1 0 0 0 0
26 30 1 0 0 0 0
26 61 1 0 0 0 0
27 31 2 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 32 2 0 0 0 0
30 65 1 0 0 0 0
31 32 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide
4.2 InChl
InChI=1S/C27H35N3O2/c1-19(2)25-15-23(16-26(31)30(4)18-21-8-6-5-7-9-21)20(3)14-24(25)17-29-27(32)22-10-12-28-13-11-22/h5-14,19,23-25H,15-18H2,1-4H3,(H,29,32)/t23-,24-,25-/m0/s1
4.3 InChlKey
PKJLKXJGLOIRMA-SDHOMARFSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1CC(=O)N(C)CC2=CC=CC=C2)C(C)C)CNC(=O)C3=CC=NC=C3
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
