3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-4.6858 0.3870 -1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 -0.2302 0.9635 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 0.2031 0.3294 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8748 -1.0243 0.3926 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5642 -0.8297 -0.3777 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0932 -0.3021 0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1969 0.3967 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0614 1.3493 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 -2.1706 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 0.6668 -0.5826 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7184 1.6417 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0465 -1.8474 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 0.6188 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2141 0.3040 0.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3129 -2.0871 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 -0.6442 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4258 1.6177 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 -1.8546 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2743 1.3270 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 -0.5368 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 1.7483 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6489 1.6896 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 0.3915 -0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5029 0.6782 1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4973 -1.4928 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 -1.1932 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7859 -0.6510 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 -0.0510 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 0.1216 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8745 1.0923 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 2.2629 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 -3.1499 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 -2.1745 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 2.0673 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2034 2.4207 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9435 -2.2704 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 -2.3022 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1160 1.6856 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7913 0.0671 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1005 -0.3392 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1071 -2.8629 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 -2.4915 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4357 1.2703 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 2.6221 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -2.7488 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8627 2.3355 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1836 1.4366 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5708 0.7413 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 -1.5189 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7682 -0.1117 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8677 2.2323 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 2.4554 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8448 2.4259 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0092 1.6655 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4585 2.0578 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 0.5669 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 0.1574 2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4094 1.0843 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 1.4992 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7934 -1.8794 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 -2.2831 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4091 -1.3918 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S,6R,9R,12S,13R,16R)-N,N,6,13-tetramethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
4.2 InChl
InChI=1S/C23H37NO/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25-15/h5,15,17-21H,6-14H2,1-4H3/t15-,17-,18-,19-,20+,21+,22+,23+/m1/s1
4.3 InChlKey
KZDQCMANBVVZQK-AAYQGVKESA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@H](C5)N(C)C)C)CO1
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
