3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
3.4441 0.4804 0.0459 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4503 -1.0573 0.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8161 -1.0989 0.7513 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1109 0.2695 0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2485 0.3936 0.8748 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0548 1.2396 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 0.6441 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0183 -1.8050 0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4958 -0.5002 0.2962 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1506 -0.7882 0.2779 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5207 -2.1734 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9471 -1.9022 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 -1.0542 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9123 -0.1727 -0.3156 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9764 1.9772 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3164 -0.9224 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2969 1.6322 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -3.1587 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5129 1.6055 -0.6273 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2679 0.2667 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 1.2528 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9629 -1.1725 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4519 2.1943 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 -0.2699 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4055 -0.8399 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4514 2.7742 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7567 1.5616 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7055 0.6237 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 -1.4870 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 0.1481 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 0.6063 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 1.5652 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 2.1401 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 0.7812 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 -1.9681 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6185 -0.5248 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5305 -0.8353 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5544 -2.2615 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 -3.1430 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9601 -2.0372 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6009 -2.6792 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3664 -0.3446 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 -0.7987 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 -2.0478 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 2.8025 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 2.0443 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9521 -0.9572 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8596 -1.8567 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6300 1.6380 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 2.5583 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -3.8350 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 -3.0658 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 -3.6251 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1486 1.7190 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7722 0.1918 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0483 0.2195 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 -1.1801 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 -2.1961 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8036 3.1846 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7482 -1.3008 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 0.3454 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8394 0.0692 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0902 -1.3910 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6036 -1.1804 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8493 2.7188 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9268 3.7295 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2978 2.7765 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0579 2.6008 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7489 0.9248 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 31 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
15 23 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
22 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
24 62 1 0 0 0 0
25 28 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 2 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-4,6-diene
4.2 InChl
InChI=1S/C27H41N/c1-17-8-11-23-18(2)25-24(28(23)16-17)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h5,7,9,17-18,20-25H,6,8,10-16H2,1-4H3/t17-,18+,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
4.3 InChlKey
MVUKDQDMGIMFPT-LTLBHDAASA-N
4.4 Canonical SMILES
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C
4.5 lsomeric SMILES
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC=C6)C)C)C
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
