3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
1.6104 3.2597 1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3639 -0.9796 -1.0079 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7570 -1.4107 0.9662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1239 0.4690 -1.3463 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4176 0.5042 0.8544 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7562 1.3895 -0.2380 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7056 -1.2803 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3866 -0.4767 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 0.6862 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8225 -1.2328 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4470 -0.3544 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 -0.9196 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2619 -0.0047 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 2.4453 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 0.0720 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 -0.3395 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 -0.8179 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7178 0.8081 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7644 -1.1864 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2394 -1.0022 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0164 0.6311 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -0.2602 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 0.6867 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8849 1.0961 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5775 1.9435 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7838 -2.3561 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 0.0665 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 -1.1768 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5892 0.2462 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6333 1.7482 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 -1.0471 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9795 -2.2915 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 2.0248 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4349 3.1030 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -2.0952 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1352 0.3240 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 2.8120 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5348 1.5068 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5005 -0.5459 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 -1.8549 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2947 -1.8055 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4399 -1.6964 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 1.1967 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2873 -0.3816 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 37 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,12S,13S,14R,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
4.2 InChl
InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15-,17-,18-/m0/s1
4.3 InChlKey
VXTDUGOBAOLMED-DBPFMDJSSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO
4.5 lsomeric SMILES
C/C=C/1\CN2[C@H]3C[C@@H]1[C@@H]([C@@H]2CC4=C3NC5=CC=CC=C45)CO
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
