3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
3.7998 -1.5998 -2.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6328 -2.3309 -0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 0.6307 0.4993 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 4.4425 -0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 0.9865 0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 1.5644 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 2.5994 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 2.3141 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1992 3.7822 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 3.5074 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 -0.6322 -0.2217 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7718 -1.2715 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 -0.2895 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 5.5994 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 -1.5682 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 -0.8288 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1805 6.6187 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0555 -2.0044 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5370 -1.9916 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7557 -0.1171 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 -2.0452 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1273 -2.8642 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6088 -2.8515 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4039 -3.2878 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0538 -0.6218 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3805 -2.5498 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3662 -1.8382 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6943 -1.3816 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9368 -1.9710 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1503 2.9926 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 2.1232 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2790 1.6379 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 2.6801 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 4.4603 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8460 3.4467 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 3.1531 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 4.0184 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2569 0.4389 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0228 -0.4105 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 -1.6131 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 -2.1458 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 6.0888 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3782 5.3072 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6879 6.3087 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8707 6.8281 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6421 7.5640 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 -1.6639 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5303 0.8261 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3396 -2.6159 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7553 -3.2118 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8251 -3.1805 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2386 -3.9570 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7837 -0.0512 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 -3.4965 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 -2.0025 -2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8875 -1.1543 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4592 -0.4550 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2186 -2.9037 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7550 -2.2165 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7759 -1.2721 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 55 1 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 13 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
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 26 2 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R)-4-(4-ethoxyphenyl)-9-ethyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
4.2 InChl
InChI=1S/C24H31N3O2/c1-3-27-15-13-24(14-16-27)25-21(18-9-11-19(12-10-18)29-4-2)17-22(26-24)20-7-5-6-8-23(20)28/h5-12,22,26,28H,3-4,13-17H2,1-2H3/t22-/m1/s1
4.3 InChlKey
DVCKEFBMHFDKBQ-JOCHJYFZSA-N
4.4 Canonical SMILES
CCN1CCC2(CC1)N[C@H](CC(=N2)C3=CC=C(C=C3)OCC)C4=CC=CC=C4O
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
