3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 0 0 0 0 0 0999 V2000
10.7493 -0.8386 -0.3388 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.6264 0.8607 -1.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8524 2.1919 0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1158 0.2529 1.3858 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9960 -0.0541 -0.5207 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 -1.4688 -1.1590 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6598 1.1400 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 -2.3786 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 -1.2929 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8572 0.3822 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 -3.1171 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0245 -0.8685 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8680 0.9870 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 -0.2655 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5473 -0.2036 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 -4.1924 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2134 0.5917 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2146 0.5102 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 0.0218 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4396 -1.8366 2.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9265 2.1566 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3047 0.5854 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1709 -4.9019 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 -0.9858 -1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0759 1.3112 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 1.0808 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 0.5046 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 -0.7040 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4303 1.5932 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 1.6460 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 1.0697 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6594 1.6405 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0032 1.4806 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0641 0.1122 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1007 2.1320 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2225 -0.6048 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2592 1.4151 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3201 0.0467 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9923 1.9799 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6192 1.5704 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7480 -2.0104 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 -3.0945 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6391 -0.3807 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2155 1.1115 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 -2.4032 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9567 -3.5739 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0122 -0.5295 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1739 -1.4698 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7985 1.3487 3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3674 0.3458 3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7315 -0.7143 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1702 -0.9399 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 -3.7391 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 -4.9282 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2535 1.6454 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4026 -2.0970 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4839 -1.4497 3.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0184 -2.7673 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0473 1.8630 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4184 3.0014 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5643 2.5300 3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4620 -4.1967 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9496 -5.6673 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2408 -5.3918 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1193 -1.9970 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 2.1257 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 1.0896 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1724 0.0948 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4648 -1.5091 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 2.5988 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7105 2.0878 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 1.0770 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2319 -0.4161 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0582 3.1976 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2575 -1.6698 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1067 1.9358 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
10 15 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 16 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 20 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 21 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 23 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 28 1 0 0 0 0
24 65 1 0 0 0 0
25 29 2 0 0 0 0
25 66 1 0 0 0 0
26 30 1 0 0 0 0
26 67 1 0 0 0 0
27 31 2 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
30 32 2 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 73 1 0 0 0 0
35 37 2 0 0 0 0
35 74 1 0 0 0 0
36 38 2 0 0 0 0
36 75 1 0 0 0 0
37 38 1 0 0 0 0
37 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
4.2 InChl
InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3
4.3 InChlKey
KJNNWYBAOPXVJY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=NC(=CN1C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OCCCN(CC)CC
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
