3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
6.9455 4.1635 0.3440 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 1.4397 -1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2939 0.5754 0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5947 0.3524 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 1.6312 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5549 0.3867 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8538 1.2301 1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2630 0.9312 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9209 1.1108 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 1.0544 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 -0.1349 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9609 0.2731 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6728 -1.4572 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2147 0.9680 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 0.7542 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0741 -2.0042 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0975 0.5761 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 0.3623 -1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 0.8838 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 -2.5176 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4433 -2.0761 1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 1.2214 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6934 1.4343 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 -3.0995 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9704 -2.8898 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1271 2.1697 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 2.3829 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 -4.0962 -1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 -3.8865 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 2.7505 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 -4.4897 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8471 1.1538 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6394 -0.6051 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6206 2.6180 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7470 1.6796 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7320 -0.6236 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5231 0.8126 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6954 0.6309 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4476 2.1068 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1642 0.1370 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5175 1.8425 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9515 1.9309 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 0.1728 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8449 1.2217 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1460 0.8219 -2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1705 -3.0043 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8189 -1.3946 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4329 0.5173 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 0.1296 -2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7871 -2.7654 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4692 -2.4432 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3857 -1.1006 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 0.7734 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1391 1.1566 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9031 -2.8017 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 -2.4258 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6734 2.4415 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9304 2.8233 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1777 -4.5659 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 -4.1923 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 -5.2655 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
15 18 2 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 26 1 0 0 0 0
22 53 1 0 0 0 0
23 27 2 0 0 0 0
23 54 1 0 0 0 0
24 28 1 0 0 0 0
24 55 1 0 0 0 0
25 29 2 0 0 0 0
25 56 1 0 0 0 0
26 30 2 0 0 0 0
26 57 1 0 0 0 0
27 30 1 0 0 0 0
27 58 1 0 0 0 0
28 31 2 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine
4.2 InChl
InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-
4.3 InChlKey
JJKOTMDDZAJTGQ-DQSJHHFOSA-N
4.4 Canonical SMILES
CCC(=C(C1=CC=C(C=C1)OCCN2CCCC2)C3=CC=C(C=C3)I)C4=CC=CC=C4
4.5 lsomeric SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCN2CCCC2)\C3=CC=C(C=C3)I)/C4=CC=CC=C4
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
