3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.7649 2.3650 1.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 1.0335 -1.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7067 -1.4262 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8973 -1.8336 0.6292 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9037 1.2577 -0.2683 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2708 -0.4919 -0.1838 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0245 0.3181 0.2849 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4546 0.9955 1.6227 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4253 0.0144 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7579 0.2950 2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5524 -0.3426 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 -0.5228 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 1.0284 2.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7948 -1.1391 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 -0.7808 -2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5043 -0.0146 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6474 -0.8122 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7628 0.0261 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2671 1.3107 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 -2.6103 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 -2.1715 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1519 -0.1910 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0906 2.3910 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9879 0.8795 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4630 2.1507 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1111 -1.7292 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1559 -1.5596 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 1.1181 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2216 -0.7294 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8742 0.9341 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 0.9194 2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 -0.6481 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 0.0228 3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 1.5597 3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 1.5743 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9775 -1.0580 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6992 -0.7525 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6905 -2.2008 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 -0.7648 -3.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 -0.0968 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 -1.7969 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 2.8047 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9824 1.1191 -2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 2.0503 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0238 -3.6504 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 -2.8537 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 3.3814 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0600 0.7231 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1295 2.9689 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4358 -2.7729 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2821 -1.6006 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9517 -1.0932 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 11 1 0 0 0 0
2 43 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 12 2 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3R)-3-(2-hydroxypropan-2-yl)-2-(5-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-methylcyclopentan-1-ol
4.2 InChl
InChI=1S/C21H26N2O3/c1-20(2,24)13-8-10-21(3,25)17(13)19-18-12(9-11-22-19)16-14(23-18)6-5-7-15(16)26-4/h5-7,9,11,13,17,23-25H,8,10H2,1-4H3/t13-,17-,21+/m1/s1
4.3 InChlKey
DJJGELHJLSQCQK-PJUBBZNESA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@H]([C@@H]1C2=NC=CC3=C2NC4=C3C(=CC=C4)OC)C(C)(C)O)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
