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
5.4493 1.9980 0.3685 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9557 2.3382 0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 -4.1604 -1.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3507 -0.1275 0.9371 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -1.7253 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0638 -0.3870 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 -2.4516 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0786 -2.6078 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 -3.9438 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 -3.6489 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 0.2047 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 0.3921 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7681 1.4025 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 1.0609 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4040 2.2536 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 1.5801 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 -0.0715 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 1.6114 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 2.2337 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 0.4830 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8672 1.3219 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7563 1.7113 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 0.5324 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 -2.0551 -0.5042 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9487 -2.4033 1.2574 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1318 -3.1249 1.2551 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0437 -2.1239 0.1418 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2562 -4.3712 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9379 -4.4848 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 -3.2184 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 -4.4901 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 1.9674 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 0.4851 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 2.6492 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 3.1184 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2978 -5.1512 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8732 -0.7014 2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3186 2.2739 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 3.1674 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 0.2540 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 0.0662 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9172 3.1475 -0.1828 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
M ISO 4 24 2 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
13-chloro-2-(3,3,5,5-tetradeuteriopiperidin-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/i5D2,6D2
4.3 InChlKey
NDFMTPISBHBIKE-NZLXMSDQSA-N
4.4 Canonical SMILES
C1CC2=C(C(=C3CCNCC3)C4=C1C=C(C=C4)Cl)N=CC(=C2)O
4.5 lsomeric SMILES
[2H]C1(CNCC(C1=C2C3=C(CCC4=C2N=CC(=C4)O)C=C(C=C3)Cl)([2H])[2H])[2H]
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
