3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-3.8389 -2.1454 1.5736 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4592 -1.9743 0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 -0.9189 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 1.1203 0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 0.6912 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1884 2.2370 -0.8516 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0701 -1.0590 0.8028 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0394 -0.8045 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1417 -0.0125 -1.1002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6842 0.0546 0.5429 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3798 1.0332 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8069 -2.1463 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 1.0853 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 1.9042 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 -2.5614 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 -3.2033 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1859 0.2401 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9541 1.8887 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 1.2197 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7252 -0.8970 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 1.9270 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3607 1.0562 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8369 -0.1049 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 1.0445 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6328 0.7521 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7461 0.5267 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7533 -0.0683 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8666 -0.2939 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3701 -0.5914 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7338 -1.1244 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 0.4573 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8605 -0.4899 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6796 1.7753 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 2.6353 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 2.4546 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8342 -2.6800 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 -1.7933 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5566 -3.4937 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0701 -2.8921 -2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 -3.3635 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 -4.1557 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0845 2.4731 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 2.6558 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9822 2.4904 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0262 1.7820 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9041 -0.3057 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 1.1521 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3606 0.7499 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1449 -0.3007 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3466 -0.7020 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2423 -1.2307 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 18 2 0 0 0 0
6 19 1 0 0 0 0
7 20 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloroimidazo[4,5-c]pyridine
4.2 InChl
InChI=1S/C22H22ClN3O3/c1-22(2)28-19-15(12-27-11-14-6-4-3-5-7-14)10-17(20(19)29-22)26-13-25-16-8-9-24-21(23)18(16)26/h3-10,13,17,19-20H,11-12H2,1-2H3/t17-,19-,20+/m1/s1
4.3 InChlKey
BSKBPPOQPBFMAN-RLLQIKCJSA-N
4.4 Canonical SMILES
CC1(OC2C(C=C(C2O1)COCC3=CC=CC=C3)N4C=NC5=C4C(=NC=C5)Cl)C
4.5 lsomeric SMILES
CC1(O[C@H]2[C@@H](C=C([C@H]2O1)COCC3=CC=CC=C3)N4C=NC5=C4C(=NC=C5)Cl)C
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
