3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
3.6609 0.0900 1.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2624 -0.6351 1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7811 -4.9651 -0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7191 -4.4320 0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7695 4.2578 0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 1.3767 -0.7600 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 0.7634 -0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 1.8184 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 2.7408 -1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 2.6459 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 3.4802 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 3.3927 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 0.1772 -0.0164 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6126 -0.9431 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9859 5.0007 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 -0.4785 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 -0.2163 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 6.2384 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2127 4.1092 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8789 -1.5089 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9997 -0.2412 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 -0.5557 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -2.7732 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0099 -1.1980 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3129 -0.6055 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 -0.9200 -1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7442 -3.6924 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6641 -0.9448 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0135 -2.1474 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8509 -3.3879 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0348 -5.4278 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5800 -1.0184 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8577 2.1562 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0907 3.4891 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 3.3857 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1618 2.0034 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 4.1291 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 2.7166 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 4.0032 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 2.6639 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8737 2.1289 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 0.3952 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 -1.8073 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 -1.2751 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 5.3555 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2403 6.0002 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 6.8489 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9223 6.8640 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4794 3.9266 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 3.1530 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0806 4.6225 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -0.5360 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 -3.0419 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1199 -0.2175 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 -1.1823 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6631 -1.2371 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 -1.9120 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4548 0.0151 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8425 -6.3029 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 -5.7283 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2035 -0.9868 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0137 -0.3078 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6081 -2.0492 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 58 1 0 0 0 0
2 25 1 0 0 0 0
2 32 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
24 29 2 0 0 0 0
24 54 1 0 0 0 0
25 28 2 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 30 2 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S)-4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
4.2 InChl
InChI=1S/C25H31N3O4/c1-16(2)28-11-9-25(10-12-28)26-19(17-7-8-21-23(13-17)32-15-31-21)14-20(27-25)18-5-4-6-22(30-3)24(18)29/h4-8,13,16,20,27,29H,9-12,14-15H2,1-3H3/t20-/m0/s1
4.3 InChlKey
UNBZPNNEGIWZRR-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(C)N1CCC2(CC1)N[C@@H](CC(=N2)C3=CC4=C(C=C3)OCO4)C5=C(C(=CC=C5)OC)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
