3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 93 0 1 0 0 0 0 0999 V2000
-10.6460 0.3823 -1.6892 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.3757 -1.2300 3.3934 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3538 0.5026 -0.6248 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1564 1.0663 -2.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2866 2.2712 0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7283 -2.1142 -0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 1.3449 0.3239 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 0.8636 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7994 -2.3339 -1.1503 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5251 -0.0689 0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5150 -2.3409 -0.7625 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5529 -0.9005 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6341 -4.1847 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6959 0.2731 0.7893 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6169 0.0438 -1.1487 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3307 1.9060 -0.8934 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0993 2.0099 -2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 1.2480 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 1.1904 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 0.3675 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 1.6120 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3501 -1.2071 -1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5905 -0.2692 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9054 2.4073 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 1.5780 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3994 0.6308 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9694 -0.1408 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0732 -0.6948 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 2.3147 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 1.0742 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9343 2.0433 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 1.5478 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9153 -0.5195 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1349 2.5472 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 1.3070 1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1499 0.1641 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6340 1.3143 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2905 -0.7529 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8309 -0.4380 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9346 -0.9917 2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4575 -3.4331 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6399 -1.7646 -0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3135 -0.8634 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1978 -1.1521 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6271 -1.0473 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4661 -3.4807 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4845 0.7116 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3476 -2.2769 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9639 -0.5168 -2.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8653 2.3972 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5049 3.0082 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5076 1.6962 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 2.2534 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3335 0.8064 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 0.1432 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4781 1.8112 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8813 -0.6640 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.3659 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 2.6855 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8880 1.4350 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5956 -1.0301 -2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2524 -1.5974 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8931 3.4628 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3860 1.8056 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0051 -0.8004 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 2.7387 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 0.4837 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 2.4606 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2710 -1.2603 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5389 3.1519 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 0.9088 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2550 2.0615 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6098 -1.6672 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9066 -0.3386 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5174 -1.3213 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5022 -3.6302 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2246 -2.6288 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1063 -0.2098 -0.6737 H 1 0 0 0 0 0 0 0 0 0 0 0
14.4263 -1.7419 -1.4815 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5505 -3.8083 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2372 1.6497 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1423 -2.9823 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6437 -2.7949 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7991 -1.4598 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4540 -1.3198 -3.0022 H 1 0 0 0 0 0 0 0 0 0 0 0
13.7188 -0.0863 -3.1264 H 1 0 0 0 0 0 0 0 0 0 0 0
12.2345 0.2677 -2.2370 H 1 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 43 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
6 44 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 41 1 0 0 0 0
10 36 1 0 0 0 0
10 44 1 0 0 0 0
10 47 1 0 0 0 0
11 46 2 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 44 1 0 0 0 0
13 41 2 0 0 0 0
13 46 1 0 0 0 0
14 47 2 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 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
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 39 1 0 0 0 0
28 40 2 0 0 0 0
28 65 1 0 0 0 0
29 34 1 0 0 0 0
29 66 1 0 0 0 0
30 35 2 0 0 0 0
30 67 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 37 1 0 0 0 0
32 68 1 0 0 0 0
33 38 2 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
39 43 2 0 0 0 0
39 74 1 0 0 0 0
40 43 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
42 45 1 0 0 0 0
42 48 1 0 0 0 0
42 77 1 0 0 0 0
45 49 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
46 80 1 0 0 0 0
47 81 1 0 0 0 0
48 82 1 0 0 0 0
48 83 1 0 0 0 0
48 84 1 0 0 0 0
49 85 1 0 0 0 0
49 86 1 0 0 0 0
49 87 1 0 0 0 0
M ISO 5 78 2 79 2 85 2 86 2 87 2
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3,4,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-one
4.2 InChl
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1/i1D3,3D2
4.3 InChlKey
VHVPQPYKVGDNFY-VXTATNQMSA-N
4.4 Canonical SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 凤尾草 |
all - grass of Chinese Brake |
Herba Pteridis multifidae |
7. 相关靶点
8. 相关疾病
