3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
1.7015 -2.6846 0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9904 2.3410 -0.8669 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 1.2553 0.4672 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.5484 -0.5704 0.5569 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3674 0.5298 -0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9899 -0.4393 0.6249 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0428 1.1090 -0.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8772 0.9510 0.4410 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1743 -1.0175 -0.7988 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7571 0.1014 -1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 -1.0159 -0.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0531 -1.3243 1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 -1.5251 0.7692 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0864 -0.2254 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 1.4845 0.1120 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4064 -0.8920 0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1988 0.4519 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1360 -1.9354 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 -0.8404 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5575 -1.5067 1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 0.5820 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4012 -1.5667 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5733 2.6828 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 1.0309 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0066 3.0242 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1278 0.1093 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0095 2.1215 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4103 1.5191 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 -1.9990 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 -0.2812 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 0.5906 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 -0.8301 2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 -2.3232 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 -1.8166 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 0.4403 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 -1.0700 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 2.1110 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 -1.4881 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 0.9551 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 0.4099 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8099 -2.9627 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2295 -1.9724 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5353 -1.8420 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 -0.2444 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 -2.2620 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 -0.5832 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 -0.9690 -2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4917 -1.5737 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 -2.5943 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 3.2523 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 3.0230 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 -3.3165 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2678 2.8567 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4589 2.0740 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1751 0.3652 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1296 4.1123 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 2.6338 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7280 2.6434 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 15 1 0 0 0 0
2 53 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
12 20 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,11R,14S,15R,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
4.2 InChl
InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17+,18?,19-,20+,21?,22?/m1/s1
4.3 InChlKey
OVXLNQAYPUEDSI-LVIQKLEBSA-N
4.4 Canonical SMILES
CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C
4.5 lsomeric SMILES
CCN1C[C@@]2(CCCC34[C@@H]2CC(C31)C56[C@@H]4[C@H](C(CC5)C(=C)[C@H]6O)O)C
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
