3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-1.4692 3.0113 0.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8664 -1.9097 0.0550 N 0 0 1 0 0 0 0 0 0 0 0 0
0.1074 0.2836 0.3536 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4121 1.1246 0.4312 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6444 1.0484 -0.7728 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4400 2.5276 -0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9295 2.5858 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2892 -1.1501 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 0.2905 1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4329 0.7289 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 0.6029 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 -0.7839 -0.6716 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6933 -0.7066 2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4637 -1.6160 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3657 -2.0757 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0865 -0.7531 -1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 -2.0235 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6996 -1.1849 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 1.0148 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 0.9020 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 3.1401 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 3.1730 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 3.0632 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 1.2887 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 0.0301 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3656 1.2864 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 1.0312 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4881 1.3439 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 0.6017 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 -1.0147 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 -0.8008 3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6203 -0.3282 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5428 -2.6624 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5891 -2.5581 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 -2.7341 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0541 -0.8566 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3409 -0.7314 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 -2.3224 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 -2.8397 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2607 3.9369 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9480 -2.2503 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 -1.0002 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6345 -0.6218 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 40 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,6S,8S,9R)-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-ol
4.2 InChl
InChI=1S/C16H25NO/c1-11-8-12-10-14(18)13-4-2-6-17-7-3-5-16(12,13)15(17)9-11/h9,11-14,18H,2-8,10H2,1H3/t11-,12+,13+,14+,16+/m1/s1
4.3 InChlKey
HOKAQRSZUDJBEU-BLDNINTCSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]2C[C@@H]([C@H]3[C@]24CCCN(C4=C1)CCC3)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
