3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-4.9730 -5.3198 0.5744 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 0.2707 1.9679 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8923 -0.2062 1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 1.2374 -0.8694 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 3.8296 -0.1621 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5763 0.4070 -0.3388 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6709 1.5519 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7182 2.4165 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 2.3881 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 3.0372 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6105 3.0054 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 0.1033 -0.0798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3587 -1.1179 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 -0.7935 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 4.4558 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -0.1530 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 -1.9187 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 5.3799 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6250 -0.0562 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -0.4894 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 -1.7118 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 -3.1776 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9766 -0.2960 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4749 -0.7291 -1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4017 -0.6323 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 -2.7632 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 -4.2291 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8681 -4.0220 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2532 -0.4669 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 3.2307 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4506 1.8217 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 1.7646 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 3.2015 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9868 3.6614 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 2.2524 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3665 2.2161 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 3.6273 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3181 2.0564 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0835 0.3396 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6216 -1.9410 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 -1.4662 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 5.0607 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6221 3.7097 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7241 4.8331 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8874 6.0469 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6494 6.0115 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 -0.5630 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4812 -0.7410 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9005 -3.3658 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8051 -0.9893 -2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4339 -0.8318 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0542 -2.5879 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 -5.2041 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9931 0.2890 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8409 -0.3505 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6377 0.2647 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3943 -1.4990 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 19 1 0 0 0 0
2 54 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 38 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 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
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 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 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 27 2 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S)-4-(4-chlorophenyl)-9-ethyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
4.2 InChl
InChI=1S/C23H28ClN3O2/c1-3-27-13-11-23(12-14-27)25-19(16-7-9-17(24)10-8-16)15-20(26-23)18-5-4-6-21(29-2)22(18)28/h4-10,20,26,28H,3,11-15H2,1-2H3/t20-/m0/s1
4.3 InChlKey
INZBKAWBSKTSHY-FQEVSTJZSA-N
4.4 Canonical SMILES
CCN1CCC2(CC1)N[C@@H](CC(=N2)C3=CC=C(C=C3)Cl)C4=C(C(=CC=C4)OC)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
