3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 0 0 0 0 0 0999 V2000
-8.2955 4.5010 1.1400 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.9783 -0.1616 -0.4858 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 -2.2133 0.4974 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 -1.8501 0.5937 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7576 -1.1158 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 0.0098 0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6166 0.0599 -1.2935 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0559 3.0559 -0.3803 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 -2.1860 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 -3.1693 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0388 -3.1357 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 -1.7908 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3526 -1.3432 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2573 -1.7765 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5677 -1.5581 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5961 -1.8697 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 -1.4060 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 -0.3822 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1765 -0.1567 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0452 -0.6976 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2017 1.0095 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 0.5398 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5664 0.7083 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8160 -1.5479 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7707 2.3266 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8664 0.8830 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4711 1.7769 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8029 1.4235 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0349 -0.6150 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0844 -1.1252 -1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7301 3.3040 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3755 2.1124 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8270 1.4770 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3368 2.6468 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3960 -0.8861 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6248 2.9911 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2929 0.1615 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 -1.1643 1.0046 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8075 -2.5401 2.0347 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0606 -3.9181 0.0908 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4718 -3.5259 1.6957 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3677 -4.1531 0.2544 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0129 -2.8827 -0.8874 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0550 -2.4433 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 -0.7666 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1130 -0.3026 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 -1.6425 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9263 -1.9850 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 -2.5277 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3094 -2.2975 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 -1.6004 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -1.4701 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8832 -2.9160 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9630 -2.4005 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8601 -0.6759 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7791 -0.3937 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 0.3530 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 0.5995 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 -0.0147 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4560 -2.5156 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 2.5990 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7913 1.1836 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3574 -1.4557 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7334 -1.7483 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4528 4.3514 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3844 2.3923 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5387 2.2911 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7379 3.3180 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7402 -1.9155 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 37 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 26 2 0 0 0 0
7 30 1 0 0 0 0
8 27 2 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 17 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 18 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 19 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
23 27 1 0 0 0 0
23 29 1 0 0 0 0
24 30 2 0 0 0 0
24 60 1 0 0 0 0
25 31 2 0 0 0 0
25 61 1 0 0 0 0
26 32 1 0 0 0 0
27 33 1 0 0 0 0
28 34 2 0 0 0 0
28 62 1 0 0 0 0
29 35 2 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
32 36 2 0 0 0 0
32 66 1 0 0 0 0
33 37 2 0 0 0 0
33 67 1 0 0 0 0
34 36 1 0 0 0 0
34 68 1 0 0 0 0
35 37 1 0 0 0 0
35 69 1 0 0 0 0
M ISO 6 38 2 39 2 40 2 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]piperazin-1-yl]quinoline
4.2 InChl
InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2/i1D2,10D2,11D2
4.3 InChlKey
UCRHFBCYFMIWHC-QLFBILJTSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C6C=CC(=CC6=NC=C5)Cl
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])N1CCN(CC1)C2=C3C=CC(=CC3=NC=C2)Cl)C([2H])([2H])N4CCN(CC4)C5=C6C=CC(=CC6=NC=C5)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
