3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
2.6376 1.6028 -0.8884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 4.2037 1.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 -0.9975 -0.6953 N 0 0 3 0 0 0 0 0 0 0 0 0
0.7540 1.7048 0.4794 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 -0.1486 0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 -0.3981 0.2419 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2547 -1.0111 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 2.6126 -0.3109 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9054 1.7897 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 -0.5823 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 -1.4090 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8100 0.7634 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 1.0860 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 -1.1088 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2298 -0.3023 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2095 -2.5074 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1537 0.9715 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 3.5084 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2823 -1.4843 -2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 -2.7088 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 -2.3954 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 -3.1893 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 -0.5213 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 -0.8902 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 3.2455 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2434 1.2782 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5082 2.4802 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2979 1.2556 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 -0.3494 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2172 -0.7755 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3709 0.7501 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 -2.6979 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2249 -2.9192 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6675 -3.0861 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7832 1.8311 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5974 2.9283 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 4.2360 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4603 -1.3350 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -2.5519 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 -0.9329 -2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4061 -3.3674 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6329 -0.2606 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 -2.7670 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7153 -4.1945 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5891 4.7719 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 18 1 0 0 0 0
2 45 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 20 2 0 0 0 0
12 17 2 0 0 0 0
14 21 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
4.2 InChl
InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1
4.3 InChlKey
LUZOFMGZMUZSSK-LRDDRELGSA-N
4.4 Canonical SMILES
CC(C)C1C(=O)NC(CC2=CNC3=C2C(=CC=C3)N1C)CO
4.5 lsomeric SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C2C(=CC=C3)N1C)CO
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
