3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-1.4619 1.9696 -0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -0.4163 -0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5725 0.4241 0.5146 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8938 1.9139 -0.1971 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 0.8804 1.0562 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3279 -1.3666 0.2073 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3197 0.8802 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8063 -0.9665 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3061 0.3474 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 1.9112 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 -2.6993 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6915 1.6129 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2061 -3.3930 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 0.5841 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4250 -0.7326 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9675 1.4285 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7039 2.5426 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7858 -0.1005 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4851 1.3186 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1050 1.3045 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1557 0.0998 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7661 -1.9453 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3301 1.1785 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 -0.4043 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1318 -1.6761 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 -4.7296 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4448 -2.5394 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1816 2.5732 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 -1.4875 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 0.8153 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0264 2.0027 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 2.8995 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1124 -2.5468 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8986 -3.4162 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 -0.3137 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 -3.6090 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0957 -1.2751 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4558 -1.4325 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6499 2.4390 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5759 1.1979 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3587 -0.6631 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3760 -0.0663 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9333 2.0421 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8946 1.5088 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 3.6003 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8226 -0.0585 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 -0.8449 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 -2.9497 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 1.2521 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4937 2.1597 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6805 -0.1936 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5208 0.3191 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8230 -2.4670 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5372 -5.3712 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2234 -5.2703 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 -4.5833 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 -3.1463 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5484 -1.7418 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4442 -2.1217 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0480 3.6260 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7983 2.0809 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6410 2.4934 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 35 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
5 52 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 30 1 0 0 0 0
8 9 2 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 2 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 36 1 0 0 0 0
14 24 2 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,11S)-3-methyl-9-(2-methylpropyl)-N-(2-pyrrolidin-1-ylethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
4.2 InChl
InChI=1S/C23H34N4O/c1-16(2)13-19-18-7-6-8-21-22(18)17(15-26(21)3)14-20(25-19)23(28)24-9-12-27-10-4-5-11-27/h6-8,15-16,19-20,25H,4-5,9-14H2,1-3H3,(H,24,28)/t19-,20-/m0/s1
4.3 InChlKey
NBNMHBLQIBEVLR-PMACEKPBSA-N
4.4 Canonical SMILES
CC(C)C[C@H]1C2=C3C(=CN(C3=CC=C2)C)C[C@H](N1)C(=O)NCCN4CCCC4
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
