3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 1 0 0 0 0 0999 V2000
4.1915 0.3370 0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 -3.1122 -0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 1.4429 -0.4876 N 0 0 1 0 0 0 0 0 0 0 0 0
1.4275 -0.9105 -0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 0.4113 -0.3525 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0215 -1.0140 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 0.6082 0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5080 -0.7979 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 -1.3226 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 -2.0787 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 -1.3300 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 -1.8534 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9419 0.7248 -1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 -0.6547 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 1.2345 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 1.0858 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 1.4859 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 0.4521 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 0.1237 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 2.5856 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 -2.0052 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0275 1.0332 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 3.1663 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0930 2.3969 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 -1.8561 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6266 -0.1527 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7575 1.1758 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 -0.5839 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 -2.2903 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5681 -3.0853 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7279 -2.0709 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 -2.3476 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 -0.7172 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 -1.5790 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 -2.8132 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 -0.0949 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 1.5871 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0426 -0.1224 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4354 -1.6385 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 1.9297 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 0.2472 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7047 2.0017 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2498 2.1102 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8564 -0.4566 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 0.2720 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2226 3.1856 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 4.2219 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0569 2.8706 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3279 -1.9636 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -0.9015 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2846 -2.6496 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5195 -0.7637 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 -0.7749 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8842 0.6798 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 21 2 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 2 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(9R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl]ethanone
4.2 InChl
InChI=1S/C22H28N2O2/c1-15(25)24-18-16(5-3-6-17(18)26-2)22-12-14-23-13-4-7-20(19(22)23)8-10-21(22,24)11-9-20/h3,5-6,19H,4,7-14H2,1-2H3/t19-,20?,21?,22+/m0/s1
4.3 InChlKey
PGRMOTGVMPDJPT-ZGJBTBESSA-N
4.4 Canonical SMILES
CC(=O)N1C2=C(C=CC=C2OC)[C@@]34C15CCC6([C@@H]3N(CCC6)CC4)CC5
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
