3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
4.5320 -4.5338 -0.7282 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 1.1897 0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9394 4.3099 -0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8650 0.5706 0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 0.2989 2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 1.8354 -2.6885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 0.3949 0.8234 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5059 0.9653 -0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 2.2243 -0.2075 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5275 1.6154 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0536 0.9921 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4515 1.0524 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4060 2.8066 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 -0.9009 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4883 2.4730 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 0.1631 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8980 -1.0726 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8450 3.2615 -1.3683 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7133 2.1022 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -1.8452 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 2.6831 2.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 3.3829 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1375 1.2591 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 -2.3134 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8744 0.4799 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0732 -2.6332 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9916 -1.9654 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 -3.2504 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 -2.5816 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0893 -3.5414 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0077 -2.8735 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4351 -4.4553 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 -3.7863 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5566 -3.6615 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8633 1.3273 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7875 -4.7231 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 1.7544 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7473 1.2523 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6567 2.1067 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0861 1.6047 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5408 2.0319 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8755 3.0059 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 1.7027 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 0.1964 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 2.3835 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 0.8476 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7681 3.6501 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 2.0524 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 2.8946 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2126 3.6601 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6847 2.4773 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8830 1.4242 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 2.0475 3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9996 3.7255 3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1854 2.4547 2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0207 4.4366 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 3.1995 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2859 3.2366 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8683 4.5955 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 -2.5510 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5714 -1.3619 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5438 -3.0572 2.1566 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6903 -1.8617 -1.9890 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9248 1.0580 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 -4.1550 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 -2.9680 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 -5.1849 1.5713 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7914 -3.9949 -2.5550 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2728 -5.6611 -0.7813 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4793 0.9412 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0249 2.4415 -2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7754 1.5486 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5831 2.3066 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9636 2.1499 -3.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 59 1 0 0 0 0
4 23 2 0 0 0 0
5 25 2 0 0 0 0
6 37 1 0 0 0 0
6 74 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 25 1 0 0 0 0
8 35 1 0 0 0 0
8 64 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 18 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
26 30 1 0 0 0 0
26 60 1 0 0 0 0
27 31 2 0 0 0 0
27 61 1 0 0 0 0
28 32 1 0 0 0 0
28 62 1 0 0 0 0
29 33 2 0 0 0 0
29 63 1 0 0 0 0
30 34 2 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
31 66 1 0 0 0 0
32 36 2 0 0 0 0
32 67 1 0 0 0 0
33 36 1 0 0 0 0
33 68 1 0 0 0 0
35 37 1 0 0 0 0
35 38 2 0 0 0 0
36 69 1 0 0 0 0
37 39 2 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
39 41 1 0 0 0 0
39 71 1 0 0 0 0
40 41 2 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
M ISO 5 62 2 63 2 67 2 68 2 69 2
4. 国际命名与标识
4.1 IUPAC Name
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N-(2-hydroxyphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2-propan-2-ylpyrrole-3-carboxamide
4.2 InChl
InChI=1S/C33H33FN2O5/c1-20(2)31-30(33(40)35-26-10-6-7-11-27(26)38)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-25-18-24(37)19-28(39)41-25/h3-15,20,24-25,37-38H,16-19H2,1-2H3,(H,35,40)/t24-,25-/m1/s1/i3D,4D,5D,8D,9D
4.3 InChlKey
MNECBMZJZFGTIK-AABVQTEKSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(N(C(=C2C(=O)NC3=CC=CC=C3O)C(C)C)CC[C@@H]4C[C@H](CC(=O)O4)O)C5=CC=C(C=C5)F)[2H])[2H]
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
