3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
2.1384 -0.6274 -0.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 -2.9450 -1.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 2.2759 2.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5698 2.3385 0.6866 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0238 -1.6276 1.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1112 0.8301 1.4680 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 -0.3351 -0.6483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2731 0.2987 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0917 0.6225 -0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6842 1.7230 -0.2980 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1983 0.0716 -1.6577 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7430 -1.7459 -0.1196 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3324 2.0033 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 2.6129 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4747 -0.6648 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9591 -2.6834 0.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0802 -2.0307 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9853 1.1895 -2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 1.7024 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 0.0795 -0.8282 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0887 1.4720 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 -0.9161 -2.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5698 -4.0378 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 0.0742 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2005 2.5467 1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 -1.3524 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3614 0.7668 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8597 -2.5309 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 0.8896 2.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5776 -0.4747 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8695 0.3796 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 0.7729 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 -2.2600 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6710 1.9554 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4840 2.7293 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9841 2.8192 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7011 3.5966 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 -0.8090 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2533 -0.2404 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7723 -1.9182 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9704 -2.6722 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 2.0660 -2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 0.7731 -3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4011 1.2113 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6245 2.7229 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8586 1.1924 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 -0.4509 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 1.9396 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 2.1515 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 -1.9670 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 -0.9787 -3.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3031 -0.5771 -3.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5027 2.6212 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7662 -4.5169 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 -4.7288 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2861 -3.9699 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -3.3889 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 3.0208 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6112 -2.0003 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 -1.4133 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 -1.7880 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0048 0.3514 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 1.8442 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9076 0.6424 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 -2.5569 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 -3.3099 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9205 1.4392 3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 0.4419 3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 57 1 0 0 0 0
3 25 2 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
4 53 1 0 0 0 0
5 12 1 0 0 0 0
5 28 2 0 0 0 0
6 24 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,4S,4aS,5R,6R,8aS)-6-hydroxy-1,6-dimethyl-5-(methylideneamino)-4-[(2R,5S)-2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl]-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]formamide
4.2 InChl
InChI=1S/C23H39N3O3/c1-20(2,25-7)17-10-13-23(5,29-17)16-8-11-21(3,26-14-27)15-9-12-22(4,28)19(24-6)18(15)16/h14-19,28H,6-13H2,1-5H3,(H,26,27)/t15-,16-,17-,18-,19+,21-,22+,23+/m0/s1
4.3 InChlKey
NJOQQBBIDBZRSL-DKNXKHEBSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@H]([C@@H]2[C@@H]1CC[C@@]([C@@H]2N=C)(C)O)[C@]3(CC[C@H](O3)C(C)(C)N=C)C)NC=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
