3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-2.8208 -2.4697 1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 0.2969 0.4455 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 -0.6087 0.9577 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2955 -1.7966 -1.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9601 1.3948 -0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5620 1.4520 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 -1.0353 -0.0201 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3773 0.3809 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 2.6705 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 -1.6666 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 -0.9687 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0318 2.8945 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7627 0.5584 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 -1.5346 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 2.6251 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 -1.8410 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 1.7386 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6276 2.7692 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 4.2084 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0038 1.7471 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 -0.8459 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5434 -2.5075 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4592 -1.0848 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6652 -1.6291 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0774 -1.2800 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5224 -1.9508 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8284 -1.5172 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 1.3011 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9550 -1.0299 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 2.6529 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 3.5691 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -1.6965 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 -2.7137 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5214 0.3791 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9137 2.9908 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -2.5257 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 3.4537 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4881 1.8538 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 3.6938 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7787 4.1730 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5845 4.4182 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9547 5.0499 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0193 1.4637 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 0.8793 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0254 2.0411 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 -1.7090 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0976 0.0204 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9802 -1.2242 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6550 -2.7484 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 -3.4437 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8019 -0.6834 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3252 -1.2738 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4393 -2.8858 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8672 -1.7797 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3860 -2.3372 -2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8315 -0.6239 -2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
4 48 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
6 8 2 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 35 1 0 0 0 0
13 17 2 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 3 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,11S)-3-but-2-ynyl-9-(2-methylpropyl)-N-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
4.2 InChl
InChI=1S/C23H29N3O/c1-5-7-12-26-15-17-14-20(23(27)24-11-6-2)25-19(13-16(3)4)18-9-8-10-21(26)22(17)18/h6,8-10,15-16,19-20,25H,2,11-14H2,1,3-4H3,(H,24,27)/t19-,20-/m0/s1
4.3 InChlKey
KHIWJYDTTKCKLT-PMACEKPBSA-N
4.4 Canonical SMILES
CC#CCN1C=C2C[C@H](N[C@H](C3=C2C1=CC=C3)CC(C)C)C(=O)NCC=C
4.5 lsomeric SMILES
-
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
