3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
2.4290 -0.1020 -2.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 -1.4091 0.0726 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.8020 1.5737 -0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 0.6072 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3467 0.1475 -1.2501 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0313 -1.2548 -1.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3534 -0.6611 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 -2.1462 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 1.5615 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 1.3745 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4878 1.7198 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 -2.2324 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 -1.3856 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7856 0.9639 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0057 0.5081 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2095 -0.3256 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 -0.4805 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 0.7214 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7665 2.9247 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 -1.5390 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0867 0.9245 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 -1.3530 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 -0.1376 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 0.6388 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 -1.7921 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2101 -1.3142 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 -0.3784 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 -2.5607 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 -2.9861 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 1.2592 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 2.5568 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 1.7239 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1133 2.2658 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 2.7867 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9029 1.4237 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0289 -2.9477 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 -2.8195 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0918 -0.9233 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1740 -2.0625 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8229 -0.2431 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4009 0.0070 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8158 1.1377 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7902 3.1110 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 3.0595 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9496 3.6154 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2346 -2.4949 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 1.8653 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4054 -2.1670 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9532 -0.0121 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(15S,16S,18R)-15-ethyl-11-methyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene
4.2 InChl
InChI=1S/C20H26N2O/c1-3-20-10-8-17-15(14-6-4-5-7-16(14)21(17)2)9-11-22(13-20)12-18-19(20)23-18/h4-7,18-19H,3,8-13H2,1-2H3/t18-,19-,20+/m1/s1
4.3 InChlKey
XUDAGNVXWJRKJD-AQNXPRMDSA-N
4.4 Canonical SMILES
CCC12CCC3=C(CCN(C1)CC4C2O4)C5=CC=CC=C5N3C
4.5 lsomeric SMILES
CC[C@]12CCC3=C(CCN(C1)C[C@@H]4[C@H]2O4)C5=CC=CC=C5N3C
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
