3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
2.0624 2.5057 0.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8624 0.9981 1.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 -4.5573 0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -5.7796 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 4.4935 1.2960 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.4617 1.6546 -0.7093 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7281 0.3397 -0.7885 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8699 1.2910 -0.4407 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 3.9981 -1.0372 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7617 3.3610 0.0900 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1816 3.9582 0.3768 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4574 3.4662 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 5.5144 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 3.5238 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3922 5.7409 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 1.9404 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 2.8748 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7191 0.7283 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6600 -0.2210 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4162 2.6011 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5589 -1.6525 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9409 1.5328 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 -2.4257 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 -2.2662 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6159 -3.8125 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2084 -3.6530 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9449 0.3735 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3633 -4.4262 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7885 0.2652 -1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1620 -0.4239 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0663 -1.4377 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8492 -0.6404 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2226 -1.3295 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2014 -2.4048 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9909 -3.8529 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9368 -6.3266 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7285 -3.8651 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2273 -2.0864 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 3.7990 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6587 3.9898 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 4.7758 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 3.8357 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 2.3722 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1532 5.9998 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8338 5.9685 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6645 3.8832 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 2.5774 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6291 6.5284 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 6.1156 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4456 1.9883 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 3.2659 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7715 0.5603 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8829 3.1232 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1775 2.0665 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 3.3022 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6673 -1.9088 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3894 -1.6909 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7712 1.8392 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2035 -4.0606 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6302 0.8807 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 -0.3954 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4970 -0.7118 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3742 -1.9411 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7411 -2.3380 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0775 -3.1855 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1607 -3.3339 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7849 -4.6007 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 -6.1387 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3473 -5.9845 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0378 -7.4126 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2418 -4.0527 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5773 -4.5523 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 -4.1153 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0913 -2.7556 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8006 -2.2034 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5906 -1.0568 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 35 1 0 0 0 0
4 28 1 0 0 0 0
4 36 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 19 2 0 0 0 0
8 22 1 0 0 0 0
8 27 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 2 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
24 26 2 0 0 0 0
24 57 1 0 0 0 0
25 28 2 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 32 1 0 0 0 0
29 60 1 0 0 0 0
30 33 2 0 0 0 0
30 61 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,4S,5R)-5-[5-(3,4-dimethoxyphenyl)-2-methylpyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate
4.2 InChl
InChI=1S/C30H38N4O4/c1-19(2)20-6-9-23(10-7-20)31-30(35)38-18-24-14-21-12-13-34(24)17-25(21)27-16-26(32-33(27)3)22-8-11-28(36-4)29(15-22)37-5/h6-11,15-16,19,21,24-25H,12-14,17-18H2,1-5H3,(H,31,35)/t21-,24+,25-/m0/s1
4.3 InChlKey
DNVRYBYKOPSTDQ-GPUOULLFSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3C4=CC(=NN4C)C5=CC(=C(C=C5)OC)OC
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
