3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
0.7066 0.3404 1.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 -1.0039 -2.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4279 0.5717 2.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 -2.0642 -0.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 0.3407 0.4249 N 1 0 0 0 0 0 0 0 0 0 0 0
2.3664 0.3431 -0.9448 C 1 0 1 0 0 0 0 0 0 0 0 0
3.5852 0.6956 -1.7902 C 1 0 0 0 0 0 0 0 0 0 0 0
4.7567 0.1609 -0.9679 C 1 0 0 0 0 0 0 0 0 0 0 0
4.3166 0.4034 0.4676 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.6383 0.3066 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8668 -1.0025 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 1.3292 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2286 0.4233 2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2452 -0.7508 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2778 0.6798 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 0.4293 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -1.0397 -1.2357 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.7623 -2.2956 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8759 2.7114 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5137 -1.7985 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 1.4148 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0327 -3.3510 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1872 3.4514 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4040 -3.1049 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5386 2.8095 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 1.0690 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 0.2708 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6732 1.7854 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7036 0.6534 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8790 -0.9137 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 1.4048 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -0.3343 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3921 0.4050 2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 1.3865 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0301 -0.3840 2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 -2.4901 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 3.2110 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 -1.6245 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 0.9335 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 -4.3756 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1592 4.5372 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 -3.9426 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7772 3.4068 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 -1.9005 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 44 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 21 2 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
M ISO 6 5 15 6 13 7 13 8 13 9 13 17 13
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)(2,3,4,5-13C4,115N)azolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C20H19NO4/c22-19(23)18-10-5-11-21(18)20(24)25-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,22,23)/t18-/m0/s1/i5+1,10+1,11+1,18+1,19+1,21+1
4.3 InChlKey
ZPGDWQNBZYOZTI-COMNNLFWSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
4.5 lsomeric SMILES
[13CH2]1[13CH2][13C@H]([15N]([13CH2]1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)[13C](=O)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
