3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-0.4411 2.0758 -0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -2.4959 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 0.2901 0.4618 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1734 -0.1320 0.8403 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5666 -0.9458 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7857 0.3526 -1.2515 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0348 0.8229 0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6896 0.1720 0.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9763 0.8748 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8735 -0.2983 0.2021 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4371 1.1014 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 0.7955 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8172 1.1368 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0031 -0.0928 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.4475 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 -1.1897 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 -0.9322 2.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4281 0.9654 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 -1.4754 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 -1.8653 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 -1.8311 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 1.1127 -1.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2973 2.2335 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3544 -0.2275 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0929 0.2116 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 1.7602 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5487 2.1756 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 0.7231 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 0.2884 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 1.6970 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 2.2149 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8398 0.8038 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 0.7828 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4131 -0.9171 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6750 -1.4656 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 0.2391 2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1165 -1.9621 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 -1.1219 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5806 -0.6126 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 -1.6764 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -1.4734 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 -0.2726 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 -1.3676 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7953 -2.3327 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2295 -2.6705 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1238 -2.2041 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6920 -1.3262 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6216 -2.6993 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 1.8422 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 0.2096 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9892 1.5121 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3133 2.5519 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2439 2.2228 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 3.0241 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8125 0.6500 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5515 -0.1847 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8685 -1.1153 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 24 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 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
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S)-4,7,7-trimethyl-3-oxo-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-1-carboxamide
4.2 InChl
InChI=1S/C21H33NO2/c1-17(2)13-7-8-19(17,5)14(11-13)22-16(24)21-10-9-20(6,15(23)12-21)18(21,3)4/h13-14H,7-12H2,1-6H3,(H,22,24)/t13-,14-,19+,20-,21+/m1/s1
4.3 InChlKey
BMSMPYBXRWNIIJ-ZQEHOSSISA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H](C1(C)C)C[C@H]2NC(=O)[C@@]34CC[C@@](C3(C)C)(C(=O)C4)C
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
