3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 99 0 1 0 0 0 0 0999 V2000
1.3555 2.9120 -1.5665 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 -0.8908 1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0597 5.4603 -2.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4478 5.9806 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1630 -3.8322 -1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0452 -3.9510 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6761 1.5924 1.5160 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 -2.9792 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7084 -2.6746 -0.6597 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3294 -1.3732 0.5590 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 2.3716 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 -2.9291 1.4719 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6571 3.2490 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 4.7777 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 -2.1736 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 2.1604 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4810 0.8754 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3637 1.2157 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9230 -1.4778 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3244 -2.1912 2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0297 -1.9980 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 1.5316 2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 4.9398 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9453 5.4476 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 0.6155 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8634 1.7596 -2.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 -0.3007 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 -0.0388 2.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6276 5.4756 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 -0.6214 2.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8457 -0.5012 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 -3.8218 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0484 -1.5482 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9588 0.6867 1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4801 0.3880 -2.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 2.3056 -4.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6647 1.6634 -2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8603 -0.0341 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9694 -0.5554 -2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5815 -4.8129 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 -0.6489 1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 1.2409 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 -1.4301 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2487 0.4596 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0116 -0.8759 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0764 -1.6864 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7254 -3.4116 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2967 -2.1501 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0517 -3.1933 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6757 -5.0075 -2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5403 -3.9429 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 3.1502 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 2.8988 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7875 -1.4814 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6157 -2.8837 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 -2.1217 3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 -2.7591 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1936 2.5490 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5682 1.1360 3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 6.0052 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0850 4.5170 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5427 4.5111 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5643 5.0067 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 6.5223 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 5.3341 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 0.8585 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 -0.2969 3.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 -1.3075 3.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5477 -0.1136 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3696 -1.9206 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3086 -0.2845 -3.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0324 -0.1109 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 0.4427 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1044 1.6417 -5.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9645 3.2941 -4.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 2.3891 -4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9765 1.0341 -3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 2.6382 -3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 1.1817 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5716 0.7328 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9953 -0.1830 -3.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1415 -5.5761 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2384 -5.3261 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7681 -4.3112 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 -1.1056 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 2.2782 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4225 5.8947 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5351 -2.4706 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2199 0.9229 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3840 -4.1939 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3069 -1.8987 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1950 -4.6147 -3.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0519 -5.7531 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5978 -5.5082 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 29 1 0 0 0 0
3 87 1 0 0 0 0
4 29 2 0 0 0 0
5 32 2 0 0 0 0
6 49 1 0 0 0 0
6 50 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 32 1 0 0 0 0
9 46 2 0 0 0 0
9 47 1 0 0 0 0
10 46 1 0 0 0 0
10 48 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 51 1 0 0 0 0
13 14 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
19 31 2 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 33 2 0 0 0 0
22 34 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 27 2 0 0 0 0
25 66 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 30 1 0 0 0 0
28 30 2 0 0 0 0
28 67 1 0 0 0 0
30 68 1 0 0 0 0
31 38 1 0 0 0 0
31 69 1 0 0 0 0
32 40 1 0 0 0 0
33 39 1 0 0 0 0
33 70 1 0 0 0 0
34 41 2 0 0 0 0
34 42 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 39 2 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
41 43 1 0 0 0 0
41 85 1 0 0 0 0
42 44 2 0 0 0 0
42 86 1 0 0 0 0
43 45 2 0 0 0 0
43 88 1 0 0 0 0
44 45 1 0 0 0 0
44 89 1 0 0 0 0
45 46 1 0 0 0 0
47 49 2 0 0 0 0
47 90 1 0 0 0 0
48 49 1 0 0 0 0
48 91 1 0 0 0 0
50 92 1 0 0 0 0
50 93 1 0 0 0 0
50 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
4.2 InChl
InChI=1S/C40H44N4O5S/c1-25(45)44-29(18-28-10-8-9-11-33(28)44)24-49-30-16-17-34-32(19-30)36(50-39(2,3)4)35(20-40(5,6)38(46)47)43(34)23-26-12-14-27(15-13-26)37-41-21-31(48-7)22-42-37/h8-17,19,21-22,29H,18,20,23-24H2,1-7H3,(H,46,47)/t29-/m0/s1
4.3 InChlKey
VYXWHVDEWWHDLH-LJAQVGFWSA-N
4.4 Canonical SMILES
CC(=O)N1C(CC2=CC=CC=C21)COC3=CC4=C(C=C3)N(C(=C4SC(C)(C)C)CC(C)(C)C(=O)O)CC5=CC=C(C=C5)C6=NC=C(C=N6)OC
4.5 lsomeric SMILES
CC(=O)N1[C@@H](CC2=CC=CC=C21)COC3=CC4=C(C=C3)N(C(=C4SC(C)(C)C)CC(C)(C)C(=O)O)CC5=CC=C(C=C5)C6=NC=C(C=N6)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
