3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
5.5715 1.8379 -0.2821 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7587 2.5586 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 -4.3998 0.6526 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1079 0.2685 -1.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1969 -1.7229 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0321 -0.3931 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 -2.3774 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9530 -2.6906 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 -3.4270 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 -3.7267 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 0.1820 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 0.4074 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 2.0186 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6765 1.2703 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 1.3526 1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 1.2455 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 -0.3534 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9996 1.7666 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7289 1.9767 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 0.1478 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9716 1.2086 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 1.8548 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2467 0.9950 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4214 -1.7336 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6434 -2.8621 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 -3.1983 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 -2.2820 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -2.9411 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 -3.9678 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 -4.4844 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7387 -3.2550 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2796 2.2278 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 2.9897 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0344 1.9507 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 0.3601 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 -5.0646 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 -1.1130 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 2.6112 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 2.6437 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3705 -0.2866 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8879 0.8590 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8279 3.1027 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
2 42 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 36 1 0 0 0 0
4 12 1 0 0 0 0
4 23 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
22 23 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
4.2 InChl
InChI=1S/C19H19ClN2O/c20-15-3-4-17-13(9-15)1-2-14-10-16(23)11-22-19(14)18(17)12-5-7-21-8-6-12/h3-4,9-11,21,23H,1-2,5-8H2
4.3 InChlKey
NDFMTPISBHBIKE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C(=C3CCNCC3)C4=C1C=C(C=C4)Cl)N=CC(=C2)O
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
