3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
6.8111 -3.7232 -1.2737 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2992 1.6341 -0.8398 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.8501 -2.8536 -0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 5.0493 -0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 5.9862 -1.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 -0.0357 1.1815 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 0.2083 1.0332 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3650 0.8363 2.0284 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7060 -1.1213 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2844 1.9630 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 -1.5798 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1401 1.3245 3.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 -1.6220 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 -0.7641 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5613 -1.0933 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8963 -1.5294 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0832 -2.5071 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 -2.4723 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 2.0564 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 2.9018 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 -0.8562 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 -2.9514 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2699 3.0887 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0852 3.9340 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 -1.0503 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -2.9085 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4753 4.0275 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0095 0.2983 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7906 -2.0998 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5592 -2.4218 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 -1.4947 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1233 -2.1887 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3421 0.2095 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8991 -1.0341 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0958 5.1041 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7164 -2.3146 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 0.2102 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 1.9851 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 0.4793 3.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4800 1.8880 3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8310 -2.4824 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 -0.3685 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3943 -2.8951 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3074 1.3346 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 2.8520 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7132 -3.6764 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 3.1236 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 4.6561 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.3243 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0053 -3.6332 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 1.2768 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2023 -3.0109 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7831 -1.0756 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9386 -1.1035 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7022 -2.7669 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3889 -2.5889 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8405 -1.2326 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 5.7792 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 33 1 0 0 0 0
3 30 1 0 0 0 0
3 36 1 0 0 0 0
4 35 1 0 0 0 0
4 58 1 0 0 0 0
5 35 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 19 2 0 0 0 0
10 20 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 22 2 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 31 2 0 0 0 0
25 49 1 0 0 0 0
26 30 2 0 0 0 0
26 50 1 0 0 0 0
27 35 1 0 0 0 0
28 33 1 0 0 0 0
28 51 1 0 0 0 0
29 32 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
31 53 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
34 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoic acid
4.2 InChl
InChI=1S/C29H22Cl2N2O3/c1-17(18-3-5-19(6-4-18)29(34)35)33-28(16-27(32-33)23-12-24(30)15-25(31)13-23)22-8-7-21-14-26(36-2)10-9-20(21)11-22/h3-17H,1-2H3,(H,34,35)/t17-/m0/s1
4.3 InChlKey
WOHXULAHYPRAKJ-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)C(=O)O)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC5=C(C=C4)C=C(C=C5)OC
4.5 lsomeric SMILES
C[C@@H](C1=CC=C(C=C1)C(=O)O)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC5=C(C=C4)C=C(C=C5)OC
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
