3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
3.0500 2.4451 1.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 0.0191 0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8821 -0.3403 0.4847 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 1.3271 -0.5872 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7719 0.8743 -1.0543 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1559 0.0979 -0.5332 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5379 1.9429 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1958 1.4788 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7185 1.2759 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 -1.5227 -0.2255 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8733 0.8883 -0.2965 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5382 1.4785 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 1.7301 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0985 -1.4762 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 -0.2976 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 1.0947 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -2.7032 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0919 1.6415 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 -0.3897 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 -3.1116 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8257 1.7745 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 -2.6747 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8404 -1.5879 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1370 1.2217 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0533 -2.7322 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 -4.3222 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1001 -1.9776 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1195 0.9045 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 1.3607 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2068 0.7752 1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8038 0.8053 2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5124 3.0330 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 -1.6530 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1310 2.1804 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8905 0.4851 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5647 0.2214 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0902 1.8066 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9510 0.6912 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2309 0.6732 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0693 2.4364 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5514 1.9529 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7340 2.7018 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 -0.2154 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3758 -2.4727 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1195 -3.5980 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 0.6422 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 -3.4158 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0560 2.8282 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 -3.5997 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -1.6363 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 2.2968 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3972 0.7052 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4788 -3.6802 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7372 -5.1590 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4118 -4.6662 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1336 -4.0802 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 -2.3667 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2193 -1.2416 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7650 -1.4891 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3937 2.0178 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8233 1.2009 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8424 -0.2017 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2220 1.4381 3.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 6 1 0 0 0 0
2 30 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 43 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 46 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
16 21 2 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
19 23 2 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 25 2 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
24 52 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 29 1 0 0 0 0
29 30 2 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,11S)-N-cyclobutyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
4.2 InChl
InChI=1S/C25H32N4O2/c1-15(2)10-21-20-8-5-9-23-24(20)17(13-29(23)14-19-11-16(3)31-28-19)12-22(27-21)25(30)26-18-6-4-7-18/h5,8-9,11,13,15,18,21-22,27H,4,6-7,10,12,14H2,1-3H3,(H,26,30)/t21-,22-/m0/s1
4.3 InChlKey
GZNFQZZAINNEDB-VXKWHMMOSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)CN2C=C3C[C@H](N[C@H](C4=C3C2=CC=C4)CC(C)C)C(=O)NC5CCC5
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
