3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
0.1492 1.0947 0.0381 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5862 1.9491 0.0051 N 0 0 2 0 0 0 0 0 0 0 0 0
2.3512 1.6875 -0.5596 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 0.3893 0.8934 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0434 1.2818 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 1.8904 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 2.7651 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 -0.9884 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 0.7615 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 -1.9391 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 -1.5924 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 -0.4555 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7449 2.7687 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 -1.3444 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 -3.2153 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 -0.6470 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 -2.6180 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 -3.5518 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 0.3098 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 1.4539 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 0.2505 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 0.6795 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 2.0450 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3703 2.5577 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 1.2123 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9540 3.2749 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 3.5412 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0495 -1.3690 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 -2.4965 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 3.5623 1.0696 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1731 3.2329 -0.5382 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5343 2.1489 0.7966 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1155 -0.6441 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 -3.9574 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8810 -1.5644 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 -2.8785 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5647 -4.5416 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3416 0.1588 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2697 2.2457 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
M ISO 3 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
5-(trideuteriomethyl)-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
4.2 InChl
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/i1D3
4.3 InChlKey
RONZAEMNMFQXRA-FIBGUPNXSA-N
4.4 Canonical SMILES
CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
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
