3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-5.0536 3.0405 1.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4401 2.1123 -0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 -0.9868 0.6249 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4500 0.0167 0.2278 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9156 -2.3868 0.9941 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8460 -2.9299 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6861 -1.0977 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 -0.5897 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9360 -1.9370 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 0.5058 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4990 -0.4239 1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 -3.4617 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6256 0.0652 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5942 0.0242 -2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2789 1.5855 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9931 0.0557 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 1.3434 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 -0.5938 -3.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0117 1.3673 -2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1564 2.0453 2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 1.3520 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8656 -0.9344 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8020 1.7092 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1902 -0.5918 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6491 0.7103 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 0.9186 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 -2.2525 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3209 -3.8580 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 -3.1927 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 -2.0088 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1715 -1.1676 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -1.8261 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5152 -2.3788 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 0.9368 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8544 -0.3205 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4406 -0.9573 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 -0.5514 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 0.6485 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 -3.7878 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 -4.3515 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 -3.1241 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9427 1.2404 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 2.4532 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 1.8024 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0708 -1.5655 -3.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5028 0.0310 -3.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 -0.7075 -2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1041 1.2474 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 1.9324 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 2.0232 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 2.4758 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7429 1.2127 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 3.0943 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 -1.9545 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1601 2.7225 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5998 3.3145 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 -1.3512 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6819 0.9545 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 56 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
2 53 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
24 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
3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol
4.2 InChl
InChI=1S/C23H33NO/c1-16(2)19-12-11-17(3)23(4,21(19)9-7-13-25)14-18-15-24-22-10-6-5-8-20(18)22/h5-6,8,10,15,17,21,24-25H,7,9,11-14H2,1-4H3/t17-,21-,23-/m1/s1
4.3 InChlKey
XKDCSKJZLVZVRD-ODOSVJCGSA-N
4.4 Canonical SMILES
C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC2=CNC3=CC=CC=C32)CCCO
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
