3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
-8.6225 -2.9041 -1.2153 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4571 -2.3278 1.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6225 -2.0086 3.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 -1.1371 0.5380 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5887 -0.2830 0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0201 -0.3980 -0.7803 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1010 -0.8182 -0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0517 -1.9948 -0.2352 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2528 -1.7058 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 -1.0390 1.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0549 0.7625 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9136 -0.0543 -2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 0.5345 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -1.8567 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9101 -0.6247 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5650 -1.8218 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6490 1.2769 -1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 2.1224 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7989 2.3407 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8814 -2.0651 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4448 -0.1078 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 3.2851 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9936 -1.3118 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5563 0.6455 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6478 0.4359 -0.5218 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9028 -0.4064 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 1.7847 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7308 -0.2029 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 -1.3822 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9219 1.8810 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 2.9246 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8814 -0.9750 -1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3757 -2.1542 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2035 3.1175 1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 4.1610 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2038 -1.9507 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5176 4.2575 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -0.8499 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5232 -2.8723 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 -2.5551 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8840 -1.6462 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 -0.0955 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2909 0.0012 -2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6441 -0.8532 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0843 1.3694 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 -2.1389 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 -2.8062 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5551 -1.5005 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3200 -0.7776 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5642 0.2286 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9804 1.6116 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5530 1.1470 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1981 3.3511 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 -2.6367 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4382 -2.7862 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3074 0.6292 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 -0.5525 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -0.8656 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 -2.0496 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9448 1.3489 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1032 1.2063 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9231 3.4628 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4295 4.2148 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 3.1013 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2894 0.6589 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4919 0.5546 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 -1.5562 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4634 1.0184 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5230 2.8725 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5175 -0.8053 -2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6165 -2.9086 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9530 3.1922 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0184 5.0492 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7364 5.2201 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 16 2 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 39 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 42 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 65 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
28 66 1 0 0 0 0
29 33 2 0 0 0 0
29 67 1 0 0 0 0
30 34 1 0 0 0 0
30 68 1 0 0 0 0
31 35 2 0 0 0 0
31 69 1 0 0 0 0
32 36 2 0 0 0 0
32 70 1 0 0 0 0
33 36 1 0 0 0 0
33 71 1 0 0 0 0
34 37 2 0 0 0 0
34 72 1 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
37 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,8aR,9aR)-3-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C32H37ClN2O2/c1-22-7-6-14-32(2)20-29-26(19-28(22)32)27(31(36)37-29)21-34-15-17-35(18-16-34)30(23-8-4-3-5-9-23)24-10-12-25(33)13-11-24/h3-5,7-13,19,26-27,29-30H,6,14-18,20-21H2,1-2H3/t26-,27-,29-,30-,32-/m1/s1
4.3 InChlKey
UPYWLQWRUNUSPT-KCIBPEQQSA-N
4.4 Canonical SMILES
CC1=CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3CN4CCN(CC4)[C@H](C5=CC=CC=C5)C6=CC=C(C=C6)Cl)C
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
