3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.4261 0.4870 -2.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 -1.1385 -0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2072 1.4252 -1.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5794 0.8427 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4435 1.9321 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6938 -0.3900 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3014 -0.3852 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0149 1.0604 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6711 -0.9523 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 -1.2056 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1805 -0.7389 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 3.3028 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 -0.9868 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6778 1.5704 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 -2.0773 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 -1.6188 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 3.7993 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 2.9339 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2459 -2.1068 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 -2.6521 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3281 -1.9536 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9523 -1.1479 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3801 2.2656 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0747 0.5955 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 1.6329 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6136 -2.2785 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4706 -0.8040 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 0.2918 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4812 3.9977 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7829 -0.5671 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9957 0.9168 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2147 -2.5179 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -2.6662 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7295 -1.5810 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 4.8621 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4844 3.3203 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 -2.5433 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9553 0.1960 -3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4445 -3.5180 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 -1.9275 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 -2.9994 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3496 -1.5571 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5062 -0.3477 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0302 -0.9442 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 -2.1105 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 38 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 12 2 0 0 0 0
6 9 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
4.2 InChl
InChI=1S/C20H23NO/c1-21(2)13-7-12-17-16-9-4-3-8-15(16)14-20(22)19-11-6-5-10-18(17)19/h3-6,8-12,20,22H,7,13-14H2,1-2H3/b17-12-
4.3 InChlKey
GHWBJXOKAFHZAI-ATVHPVEESA-N
4.4 Canonical SMILES
CN(C)CCC=C1C2=CC=CC=C2CC(C3=CC=CC=C31)O
4.5 lsomeric SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2CC(C3=CC=CC=C31)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
