3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
5.3625 0.6189 -1.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 0.1785 1.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9770 1.5857 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 2.3175 0.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 -1.7600 -0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1829 -1.1767 1.4148 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 -0.2067 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5560 -0.9613 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3968 0.3294 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9407 -0.6173 -0.5312 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6891 -0.4766 0.9632 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4665 -1.1694 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8814 0.9518 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2910 -2.6693 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3094 2.6791 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5218 -1.9289 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3137 -1.0447 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 3.2957 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0813 -1.9895 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3491 -0.5867 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2488 -0.5886 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 0.3081 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 -0.9774 2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 0.3066 -2.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2421 0.7467 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5425 2.8355 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -0.6864 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4356 -2.0480 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 0.2151 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6196 1.3990 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6977 -1.3735 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 -1.4634 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7819 -0.6437 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9388 -1.9629 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3479 0.5977 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 1.6752 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 -2.2836 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 0.4825 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4919 0.3184 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0799 -3.3433 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -3.3119 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 2.3085 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 3.4268 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7837 -2.5415 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1645 4.1543 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 3.6250 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 -0.9216 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1244 0.6561 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8906 0.0386 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7765 -1.6983 3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0767 -1.1333 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 0.6621 -3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 1.4429 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 2.0523 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 3.6759 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0213 3.1532 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 38 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 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 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylindol-3-yl)methylamino]methyl]cyclopentane-1,2-diol
4.2 InChl
InChI=1S/C20H30N2O4/c1-22-12-15(16-5-3-4-6-17(16)22)11-21-13-20(14-26-8-7-25-2)9-18(23)19(24)10-20/h3-6,12,18-19,21,23-24H,7-11,13-14H2,1-2H3/t18-,19+,20?
4.3 InChlKey
YCBHGCFEYWVJDQ-YOFSQIOKSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C21)CNCC3(C[C@H]([C@H](C3)O)O)COCCOC
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
