3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-0.4152 -0.5143 -1.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3025 -0.1171 -0.4736 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8660 -0.7274 -0.3846 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 0.5195 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 -0.2902 0.7629 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 0.7959 2.6939 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 3.1130 -0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4097 -0.7227 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5377 -0.4912 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7874 0.4192 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2157 0.1207 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 -2.2173 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 0.0476 -2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 -0.0716 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 0.2284 1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 0.6536 -0.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9032 1.9219 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 -0.5887 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 -1.2855 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1705 -1.0352 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 4.2073 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 3.5172 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3410 -2.4290 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8583 -2.1786 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4435 -2.8755 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2827 -0.1203 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 1.4904 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0607 -2.6745 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 -2.7518 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3227 -2.4004 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 1.1226 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4969 -0.2976 -3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 -0.0763 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4494 -1.1659 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 0.7186 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 0.8183 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 2.0104 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 1.8107 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 1.1722 3.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3698 0.8731 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8085 -0.9540 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5052 -0.5002 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9976 3.9329 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 4.4839 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8122 5.0949 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 2.7505 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 4.4144 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 3.7396 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0205 -2.9696 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7172 -2.5259 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9797 -3.7652 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 34 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 15 2 0 0 0 0
6 15 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
4.2 InChl
InChI=1S/C18H26N6O/c1-18(2)15-13(16(19)22-21-15)10-24(18)17(25)20-14(11-23(3)4)12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3,(H,20,25)(H3,19,21,22)/t14-/m1/s1
4.3 InChlKey
MXNIUQSGXKEPKN-CQSZACIVSA-N
4.4 Canonical SMILES
CC1(C2=C(CN1C(=O)NC(CN(C)C)C3=CC=CC=C3)C(=NN2)N)C
4.5 lsomeric SMILES
CC1(C2=C(CN1C(=O)N[C@H](CN(C)C)C3=CC=CC=C3)C(=NN2)N)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
