3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
1.6399 -0.1029 -2.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4883 -2.0151 1.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 2.3597 -2.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 -0.8418 0.6190 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 0.1907 -1.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7495 0.4655 -1.2070 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 -2.2597 1.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4624 -1.2722 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8421 -1.6113 1.1818 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7906 -2.2589 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 -1.7396 -1.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9036 -0.3632 -1.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6434 -3.5493 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 -3.1223 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 -0.4387 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 0.8091 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0022 -1.7306 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6760 -0.0566 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 -0.9909 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 2.1022 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0939 0.2019 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6655 2.9051 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6895 1.6411 -1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9699 2.6048 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 3.7008 2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0067 1.9579 -2.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7614 3.4143 3.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6942 -2.0774 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -1.4137 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5068 -1.6199 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 -3.2644 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0246 -2.4674 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 -4.2212 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 -4.1005 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3062 -3.3666 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4046 -3.6622 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0396 0.6295 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6614 0.9067 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7319 -1.1159 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9217 -1.3557 -2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4082 -2.7469 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 -0.7839 -2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7615 2.4192 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6497 0.0085 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 0.0829 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5537 0.2583 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5535 1.1377 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1453 3.8303 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0552 2.5292 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5158 1.6486 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 3.7851 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 4.6715 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 2.0025 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2462 1.1869 -3.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 2.9267 -3.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 3.3597 4.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 2.4662 4.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 4.2087 4.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 42 1 0 0 0 0
2 19 2 0 0 0 0
3 23 2 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 18 2 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 15 2 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,4S,9R,10S)-5-acetyl-9-[(Z)-hex-2-enyl]-9-hydroxy-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-6-yl]acetamide
4.2 InChl
InChI=1S/C21H31N3O3/c1-5-6-7-8-11-21(27)13(2)12-16-9-10-17-18(16)19(21)23-20(22-14(3)25)24(17)15(4)26/h7-8,13,16-17,27H,5-6,9-12H2,1-4H3,(H,22,23,25)/b8-7-/t13-,16-,17-,21+/m0/s1
4.3 InChlKey
QDAPAVNNGPQYEF-IJAZRJCBSA-N
4.4 Canonical SMILES
CCC/C=C\C[C@]1([C@H](C[C@@H]2CC[C@H]3C2=C1N=C(N3C(=O)C)NC(=O)C)C)O
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
