3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-5.0376 -1.2457 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -3.3391 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9625 1.0443 -0.4468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7447 -1.5199 -0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -4.3305 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -3.9509 0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6957 0.6211 -0.5041 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8725 -1.8039 0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7755 2.4533 -2.7335 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0052 2.0343 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7710 -3.0416 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -3.2691 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 -0.9358 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5515 -2.1476 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5434 -3.5453 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 -3.6531 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -2.6075 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9102 -0.7539 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7802 1.5634 -0.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3395 2.8137 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3645 1.9258 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2238 -2.1904 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7320 2.1709 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 2.0149 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 -1.0827 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9267 3.5316 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8411 2.1511 -3.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2700 2.5051 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 2.3489 3.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4406 2.5940 3.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8399 0.1757 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5196 -1.3021 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7702 1.2144 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4499 -0.2634 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0752 0.9949 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3485 2.0027 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0103 3.3262 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2958 3.4962 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3156 -0.2961 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 -0.3683 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4285 -4.6288 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1889 -3.0709 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 -3.3349 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7526 -3.2550 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1604 -4.7418 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3525 -3.4458 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 -5.3185 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7638 0.9944 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5732 1.0520 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 -0.8145 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 3.5300 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 3.3224 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3886 2.1072 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4642 1.8456 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 3.7172 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 3.2543 -4.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4817 4.4678 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5200 2.9989 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4133 1.8872 -4.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4316 1.2842 -3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3346 2.6968 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4271 2.4220 3.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8594 2.8552 4.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8458 0.3818 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8295 -2.2738 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 2.1881 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4391 -0.5106 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6468 2.9174 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4362 4.1525 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7671 4.4632 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9068 2.6985 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 22 2 0 0 0 0
3 36 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 47 1 0 0 0 0
6 17 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 48 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
8 50 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 68 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 28 1 0 0 0 0
23 53 1 0 0 0 0
24 29 2 0 0 0 0
24 54 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 30 2 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(prop-2-enoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
4.2 InChl
InChI=1S/C28H33N7O3/c1-6-23(36)29-20-14-12-19(13-15-20)26(37)31-25-21-16-35(28(2,3)24(21)32-33-25)27(38)30-22(17-34(4)5)18-10-8-7-9-11-18/h6-15,22H,1,16-17H2,2-5H3,(H,29,36)(H,30,38)(H2,31,32,33,37)/t22-/m1/s1
4.3 InChlKey
KPABJHHKKJIDGX-JOCHJYFZSA-N
4.4 Canonical SMILES
CC1(C2=C(CN1C(=O)NC(CN(C)C)C3=CC=CC=C3)C(=NN2)NC(=O)C4=CC=C(C=C4)NC(=O)C=C)C
4.5 lsomeric SMILES
CC1(C2=C(CN1C(=O)N[C@H](CN(C)C)C3=CC=CC=C3)C(=NN2)NC(=O)C4=CC=C(C=C4)NC(=O)C=C)C
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
