3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
-0.1818 0.6852 2.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6614 -1.2332 -0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 -0.9918 -0.5955 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8060 0.9543 0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 0.2570 1.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0081 0.9585 0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1306 -0.3881 -0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2678 0.7694 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 1.3947 0.6498 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9848 -1.0824 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 2.1333 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1173 -1.3595 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2532 1.9389 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8799 -2.2639 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2200 -2.6703 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 3.0464 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8387 -3.2778 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 0.9278 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9951 2.3185 -1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2595 0.6596 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 0.2914 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6258 0.0000 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9705 -0.3590 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9037 0.6479 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2677 -1.7025 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1267 0.2821 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 -1.0465 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 -2.0568 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2619 1.1283 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3200 0.0386 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 0.0454 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0041 1.3697 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5447 -0.1610 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7951 0.0656 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2146 1.7175 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 2.1409 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4055 -1.8274 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 -1.4396 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8130 -1.5846 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1098 -0.8973 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8195 2.4544 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 -2.0518 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8831 -2.7100 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8598 -3.3766 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6952 -2.4848 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 3.8839 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8096 3.4908 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9225 -4.1546 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 -3.6345 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2355 0.5658 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 0.2152 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 2.9358 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 2.2304 -3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4221 -0.5974 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8987 1.1209 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 -0.8176 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7505 0.8666 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6775 1.6905 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 -2.4803 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7335 -3.0918 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5647 1.8722 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0333 1.6170 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9470 -0.0541 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9764 0.2507 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 27 1 0 0 0 0
2 30 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
25 28 2 0 0 0 0
25 59 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
4.2 InChl
InChI=1S/C26H34N2O2/c29-25(9-7-18-6-8-24-19(14-18)10-13-30-24)28-12-3-4-20-15-21-16-22(26(20)28)17-27-11-2-1-5-23(21)27/h6,8,14-15,21-23,26H,1-5,7,9-13,16-17H2/t21-,22+,23+,26+/m0/s1
4.3 InChlKey
ZRBXXIDEDYNXKB-NZCWTCFWSA-N
4.4 Canonical SMILES
C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3N(CCC4)C(=O)CCC5=CC6=C(C=C5)OCC6
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
