3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
4.1518 1.2109 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1603 -0.4847 -1.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 -0.0517 -1.2273 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 0.0649 -0.6454 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8389 0.0663 -0.9164 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5469 0.3604 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 -1.2300 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4910 -1.1107 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 0.0380 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0187 -0.2172 -1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3524 1.1278 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 -1.3571 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 0.4022 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 2.4707 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 -2.5225 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 1.1069 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4436 0.7589 1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -1.4380 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 0.0227 -2.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 3.4446 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 -3.7690 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 1.4321 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 1.7326 2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 -2.6843 2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 0.3479 -2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 3.0755 2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4790 -3.8499 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7111 1.0525 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 0.9329 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 1.3949 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 -0.3122 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7383 -2.0760 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 -1.5069 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 -0.9276 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9302 -2.0553 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 0.7193 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2426 0.6553 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8284 -1.0798 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9656 1.0136 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8991 -0.6584 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2298 2.8091 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5420 -2.5006 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0684 1.3750 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6905 -0.2574 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 -0.5571 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 -0.5424 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 4.4917 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8545 -4.6767 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1922 1.9702 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 1.4454 3.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 -2.7479 3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 0.0482 -3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 3.8338 3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 -4.8203 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6660 1.3023 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 39 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
17 23 2 0 0 0 0
17 44 1 0 0 0 0
18 24 2 0 0 0 0
18 45 1 0 0 0 0
19 25 2 0 0 0 0
19 46 1 0 0 0 0
20 26 2 0 0 0 0
20 47 1 0 0 0 0
21 27 2 0 0 0 0
21 48 1 0 0 0 0
22 28 2 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S)-1-(hydroxymethyl)-3-(tritylamino)cyclopentan-1-ol
4.2 InChl
InChI=1S/C25H27NO2/c27-19-24(28)17-16-23(18-24)26-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23,26-28H,16-19H2/t23-,24-/m0/s1
4.3 InChlKey
REKJFEZDOVJOQJ-ZEQRLZLVSA-N
4.4 Canonical SMILES
C1CC(CC1NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(CO)O
4.5 lsomeric SMILES
C1C[C@](C[C@H]1NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(CO)O
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
