3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
6.1732 -0.9080 -0.0975 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 -4.8832 0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4201 -2.9825 1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 -0.8737 -0.5091 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0835 -0.2824 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 -1.4360 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2086 1.0157 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8350 0.4701 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 -1.3837 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5323 0.8709 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3538 -0.1729 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4681 -0.5253 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2602 -0.3107 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 -2.8216 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 2.2317 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 -0.4564 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1044 3.0823 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 2.7099 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 -3.5455 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3213 -0.7128 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4415 -0.3398 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 4.4064 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 4.0339 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 -0.8527 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8285 -0.4798 -1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6077 4.8821 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 -0.7361 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2428 -2.3504 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 -1.6519 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 1.7031 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 1.5481 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9477 -1.0915 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9812 0.6590 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1146 -0.0012 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 -1.4502 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 -0.6109 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0798 0.2973 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6450 -2.9750 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 -3.2755 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 2.7274 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 2.0618 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7488 -0.8046 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9630 -0.1391 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 5.0669 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 4.4045 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 -1.0518 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 -0.3862 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 5.9130 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 -5.3325 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
2 49 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
18 23 2 0 0 0 0
18 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
4.2 InChl
InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
4.3 InChlKey
UAWXGRJVZSAUSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=C(C(=C(N2C1)CC(=O)O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C
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
