3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-3.2325 2.7358 -1.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7047 1.1724 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6748 -0.6793 1.4478 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2531 -2.0250 -0.4059 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4015 0.7630 1.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8620 -0.0661 -0.7903 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9981 1.1187 -0.2845 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1392 -1.5410 0.3403 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9325 -1.2873 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1286 1.0526 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 -0.8743 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 -0.4519 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 -1.2162 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 -0.0293 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7844 2.4305 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2805 -0.1135 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 -0.4226 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 -1.3735 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 0.7546 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8727 -0.0064 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 -1.8021 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6331 0.3366 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7920 -0.9221 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4774 2.4465 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8708 1.3891 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3244 0.1580 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 1.2547 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 -2.5956 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 -1.1210 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5363 -2.1737 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4362 1.0962 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 2.0258 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5170 -0.2940 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 -1.9299 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1402 3.2468 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6497 2.3674 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0889 -2.9549 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8000 -0.7340 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 3.5720 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 1.7200 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3407 0.7610 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8450 0.4256 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0556 -0.8735 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8388 -2.7823 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7685 -1.2322 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1669 2.3511 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7780 3.0498 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 2.9785 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 39 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
4 37 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 2 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
4.2 InChl
InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-14-6-12(24-2)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/b11-3-/t13-,16+,18-,19-/m0/s1
4.3 InChlKey
YTIVOMMYBBBYFH-BOPWJTLDSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C2CC4=C3NC5=C4C=C(C=C5)OC)CO
4.5 lsomeric SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)OC)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
