3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-7.7125 0.8900 0.1574 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1262 -1.2156 -1.9431 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4587 -1.8407 -0.1459 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 0.3684 1.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 -1.6280 -1.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 -0.9123 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 2.2190 -0.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9143 0.1291 1.7609 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4805 3.1435 0.5108 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2221 3.6778 -0.8727 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0918 -0.1423 0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1055 -1.3484 0.3129 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7526 1.0013 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 -0.6029 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -2.4609 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1342 -1.1035 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 -1.1186 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4379 -0.5052 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 -0.3099 1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 -0.6131 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 -0.0178 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 -1.5368 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 -0.9236 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6887 2.5441 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1895 -1.4394 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4706 -0.7440 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1544 0.4456 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4550 4.0041 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7675 -0.2770 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1094 0.3169 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -1.8015 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 0.6790 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 1.4199 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2952 -2.9364 1.2153 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4399 -3.2446 1.2290 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2621 -2.1047 2.3789 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3310 1.2332 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 -0.1142 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0237 -0.2702 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6323 -1.9379 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4544 -0.8488 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 1.9406 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2238 -1.2038 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 0.9093 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 4.8970 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5025 -0.3831 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 17 1 0 0 0 0
3 25 1 0 0 0 0
4 11 1 0 0 0 0
4 37 1 0 0 0 0
5 16 2 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
8 19 2 0 0 0 0
8 21 1 0 0 0 0
9 28 2 0 0 0 0
10 24 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
26 29 2 0 0 0 0
26 43 1 0 0 0 0
27 30 2 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
M ISO 3 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
7-chloro-3-[(2R,3R)-1,1,1-trideuterio-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
4.2 InChl
InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1/i1D3
4.3 InChlKey
UHIXWHUVLCAJQL-JHSKFNMLSA-N
4.4 Canonical SMILES
CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)Cl
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
