3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
7.6725 0.6278 0.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 -1.3582 -0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 -0.8879 0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7218 -0.0651 -0.7436 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0845 -0.7248 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 -2.2643 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3797 0.0190 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 -1.5194 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2796 -2.0704 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6193 -2.2578 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5895 -0.1770 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0272 -0.9588 -1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4801 -0.0528 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2503 1.2705 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 -0.5352 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2904 2.0324 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 -0.2045 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 1.8999 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 -1.3490 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 1.4976 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5971 0.5411 2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8178 3.3616 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6378 -0.6932 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 3.2198 -1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0276 -1.8168 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3242 3.9528 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4491 -1.4873 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 0.0023 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2810 -1.4709 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 -3.1074 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0916 -2.6837 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 0.4407 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 0.8613 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 -0.7719 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4937 -2.2454 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 -1.5135 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4922 -3.0461 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1193 -2.8991 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5024 -2.8264 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 -0.7333 -0.9375 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4005 0.8056 -0.6364 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6158 -1.1536 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0924 -0.5205 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0027 0.5230 1.8397 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7522 -1.0393 1.4320 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7239 1.3836 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 -1.6193 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2162 1.9573 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7843 0.2934 3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 3.9531 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 -0.4589 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2259 0.6868 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 3.6714 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6527 -2.4328 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 4.9790 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4022 -1.8491 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 21 1 0 0 0 0
17 23 2 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
M ISO 4 40 2 41 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethanol
4.2 InChl
InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2/i18D2,19D2
4.3 InChlKey
YNZFUWZUGRBMHL-AUZVCRNNSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])O)N1CCN(CC1)CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42
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
