3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
-2.5256 3.0992 -1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 -0.4683 -1.6456 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0927 -0.7683 1.1779 N 0 0 2 0 0 0 0 0 0 0 0 0
2.0173 -1.5187 -0.7265 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2117 0.2048 -0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9069 0.7239 1.1468 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4004 1.3035 -0.2174 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2714 -0.3654 0.0218 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4362 -1.3563 -0.0396 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5332 -1.1344 1.1465 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1989 -0.9118 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 1.0737 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9926 -0.9085 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 0.2067 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1788 2.6056 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 -1.2516 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 -0.9246 2.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 0.2844 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 -0.8080 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9076 1.1734 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 -1.0491 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2048 0.9421 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 -0.1523 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6597 0.6050 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4707 1.1778 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5443 1.5486 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 0.4772 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 -2.4513 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 -2.2155 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 -0.5499 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 -1.7695 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 0.9034 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7787 2.1321 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5495 3.3499 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0861 2.4748 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 -1.6045 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8626 -2.1309 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 -1.4563 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 0.1317 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 -1.3156 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 -2.3585 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 3.9339 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 -0.4663 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 2.0309 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 -1.9011 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0041 1.6253 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4974 -0.3127 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 42 1 0 0 0 0
2 16 1 0 0 0 0
2 43 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
14 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,12S,13R,14S,15R,16S)-13-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-15-yl]methanol
4.2 InChl
InChI=1S/C19H24N2O2/c1-10-14(8-22)12-6-18-19-13(7-17(21(10)18)15(12)9-23)11-4-2-3-5-16(11)20-19/h2-5,10,12,14-15,17-18,20,22-23H,6-9H2,1H3/t10-,12-,14-,15+,17-,18-/m0/s1
4.3 InChlKey
PBLXNPSLWYWTKM-KYGVLOPESA-N
4.4 Canonical SMILES
CC1C(C2CC3N1C(C2CO)CC4=C3NC5=CC=CC=C45)CO
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@@H]2C[C@@H]3N1[C@H]([C@@H]2CO)CC4=C3NC5=CC=CC=C45)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
