3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-4.2119 -1.3959 1.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2845 -0.8938 -0.9178 N 0 0 1 0 0 0 0 0 0 0 0 0
2.1906 1.9099 -0.2987 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 -0.4652 0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9021 -0.0895 -0.6273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0324 0.6634 0.9515 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7366 -0.7322 -2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 0.1570 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4759 -1.6484 -1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2611 -0.6311 0.5005 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0333 1.4330 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1618 2.0270 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 -1.6058 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1749 2.2587 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 -0.4056 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 0.2950 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 0.7927 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -1.6136 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 1.1578 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2296 0.8049 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 -1.6086 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 -0.4097 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -1.3100 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 0.8537 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6095 -1.3069 -2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5381 0.0267 -2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 0.9650 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1415 -0.5388 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9843 -1.8027 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1739 -2.6221 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 2.8112 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 2.2155 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1067 -2.4668 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 -2.0206 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 3.3170 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 1.9401 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7248 -0.3189 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4781 0.9068 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -2.5409 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 -0.8899 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4954 1.9022 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6870 0.5811 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6757 1.7230 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7876 1.7298 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5240 -2.5419 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7989 -0.4284 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 40 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 11 2 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 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 13 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 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 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,14S,19R)-14-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-14-ol
4.2 InChl
InChI=1S/C19H24N2O/c1-2-18(22)11-13-7-8-16-19(9-10-21(12-18)17(13)19)14-5-3-4-6-15(14)20-16/h3-6,13,17,22H,2,7-12H2,1H3/t13-,17+,18-,19+/m0/s1
4.3 InChlKey
ZHGOHUWWESNYKG-NUDXDXSLSA-N
4.4 Canonical SMILES
CC[C@@]1(C[C@@H]2CCC3=NC4=CC=CC=C4[C@@]35[C@@H]2N(C1)CC5)O
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
