3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-4.7596 3.0664 0.7446 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8793 -0.5051 -0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 1.3957 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4288 -2.3750 -1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7088 0.8824 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0621 0.1013 0.8378 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3729 -0.5494 -0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 -0.2279 -0.5510 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2404 -0.8425 -0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7823 1.0080 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -2.0701 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0030 -1.0860 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 0.6737 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 -1.7324 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1797 1.6133 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5614 1.9168 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1163 0.1485 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2586 0.2307 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 -0.1886 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7275 -1.1110 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0448 1.0959 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0655 -0.7405 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 1.4663 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 0.5481 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2732 -3.3675 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3189 0.6488 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 -0.9861 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 -1.2032 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5381 0.7336 -2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 1.7895 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1536 -2.4953 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 -2.8563 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 -1.8318 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2504 -0.7998 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 -0.0703 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6519 0.9580 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6514 -2.6489 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 -1.0665 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2130 2.5302 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9022 0.9140 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5941 2.2812 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9230 2.7193 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 0.5193 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1460 1.0043 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -1.5004 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 1.8520 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8529 -1.4559 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 -3.0890 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2152 -3.5142 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9968 -4.3086 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7794 1.1662 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3418 1.0337 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3573 -0.4248 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
4.2 InChl
InChI=1S/C19H27ClN2O4/c1-24-17-11-18(25-2)15(10-14(17)20)21-19(23)26-12-13-6-5-9-22-8-4-3-7-16(13)22/h10-11,13,16H,3-9,12H2,1-2H3,(H,21,23)/t13-,16+/m0/s1
4.3 InChlKey
YVIWBUBNEDOMNQ-XJKSGUPXSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1NC(=O)OC[C@@H]2CCCN3[C@@H]2CCCC3)Cl)OC
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
