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
-0.3181 2.3462 -1.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6268 -3.8278 -0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0058 0.2052 -0.4404 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1660 -0.7928 -0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7878 1.0623 -1.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 0.7907 -0.4085 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8502 1.1773 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7458 -0.0477 1.5446 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0777 -0.4769 -1.2771 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6323 0.4397 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 -0.1914 1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5432 -1.6988 -0.4169 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2894 -1.3200 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 1.9193 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 2.4853 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2225 1.3536 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4175 0.9384 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6009 1.7820 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9414 -0.9399 -2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 -2.6823 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 0.8745 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9589 0.1547 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 0.0643 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 -0.6838 0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3837 -1.2378 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5709 -1.7905 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 0.0962 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2903 0.1211 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -0.1846 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 0.3732 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 -1.2325 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 -2.2466 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3635 -1.2058 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2080 -2.1512 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1980 1.8145 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 2.9172 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7261 3.3725 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3432 2.5725 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 2.5424 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 2.2139 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 0.4932 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0012 1.5318 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 -0.1514 -2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 -1.7771 -2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0623 -1.2697 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3635 -2.2388 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -3.0059 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 1.8928 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 0.3620 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1738 0.6768 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 -0.8561 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1773 -4.4363 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 1.0700 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9919 -0.4667 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 -1.5229 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7360 -0.4425 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9498 -2.0241 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4445 0.8879 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2737 -2.6688 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3411 -2.1192 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7579 1.1064 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1546 1.7579 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 20 1 0 0 0 0
2 52 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
3 58 1 0 0 0 0
4 26 1 0 0 0 0
4 27 2 0 0 0 0
5 27 1 0 0 0 0
5 61 1 0 0 0 0
5 62 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,7R,9S,10R)-4-[3-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]propyl]-9-(hydroxymethyl)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-en-3-one
4.2 InChl
InChI=1S/C22H35N3O2/c1-13-14(12-26)9-15-10-18-17(19(27)11-22(13,18)21(15,2)3)6-4-5-16-7-8-24-20(23)25-16/h13-16,26H,4-12H2,1-3H3,(H3,23,24,25)/t13-,14-,15-,16+,22+/m1/s1
4.3 InChlKey
SBWHEVWGVIBXGT-UGCBNPKGSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](C[C@@H]2CC3=C(C(=O)C[C@]13C2(C)C)CCC[C@H]4CCN=C(N4)N)CO
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
