3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
-2.4395 3.3700 -0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 -2.2162 -0.5679 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3001 1.6985 0.6670 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5511 -0.4664 0.0283 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1705 -1.1511 -1.1689 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1505 -1.2926 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0254 -0.1577 -1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9368 0.6125 -0.9910 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1746 1.0250 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3714 -2.5902 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 -0.3646 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4363 -1.8434 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0209 1.4914 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -0.3781 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4351 0.9274 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 -1.3110 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6248 0.0108 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 2.9074 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7620 1.2808 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3628 -0.9509 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7307 0.3301 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4233 -0.9318 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5481 -1.6334 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 -0.8018 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 -1.4812 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 -0.6828 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3767 0.5349 -2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6291 1.2130 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 -3.2640 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0295 -3.1237 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9008 -2.5123 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 -2.0963 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3335 2.6996 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 -2.3084 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 1.0708 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 3.5465 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0520 2.2664 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1368 -1.6730 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7842 0.5813 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8141 -1.3527 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8671 -1.7369 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2555 -0.3908 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 33 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
4.2 InChl
InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/b12-2-/t13-,17-,19+/m0/s1
4.3 InChlKey
VFUITWPFKLGEQA-UQZDHWHBSA-N
4.4 Canonical SMILES
CC=C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C=O
4.5 lsomeric SMILES
C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C=O
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
