3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-2.7755 -5.1897 -0.9360 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5049 -0.0614 2.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 0.2669 1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3747 1.2258 -0.6618 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 4.3441 -0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0659 0.8056 -0.2586 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 1.7782 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3304 2.6667 -1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 2.6727 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6229 0.0474 0.1753 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5888 3.5111 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 3.5210 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -1.0210 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8202 -0.4518 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 -0.4575 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 5.1840 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 -1.3958 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -0.4864 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4834 -0.8947 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1344 -0.9961 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8535 -2.6928 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 -0.9525 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 -1.3609 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6568 -1.3896 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1926 -1.8932 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9116 -3.5899 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 -3.1902 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4809 2.0445 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 3.3462 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 2.0662 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 3.3515 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0807 1.9397 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4660 0.3317 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7319 4.1519 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 2.8617 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 2.8753 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0850 4.1699 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 -1.8579 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 -1.4162 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7799 5.8351 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 5.8423 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 4.5910 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 -0.8740 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 -3.0179 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9073 -0.9802 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 -1.6996 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6731 -1.7520 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1096 -1.5952 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2399 -0.1548 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9140 -3.8784 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1393 0.3597 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 18 1 0 0 0 0
2 49 1 0 0 0 0
3 20 1 0 0 0 0
3 51 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 16 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 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-2-[(2S)-2-(2-hydroxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
4.2 InChl
InChI=1S/C21H24ClN3O2/c1-25-10-8-21(9-11-25)23-17(15-4-2-3-5-19(15)26)13-18(24-21)16-12-14(22)6-7-20(16)27/h2-7,12,17,23,26-27H,8-11,13H2,1H3/t17-/m0/s1
4.3 InChlKey
NREFVWWKFAFPNW-KRWDZBQOSA-N
4.4 Canonical SMILES
CN1CCC2(CC1)N[C@@H](CC(=N2)C3=C(C=CC(=C3)Cl)O)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
