3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 1 0 0 0 0 0999 V2000
-4.9956 2.3100 -1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 1.0437 -1.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5657 -1.5332 0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 -1.0052 0.3109 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.1177 -0.0023 0.8532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1791 0.5474 1.5448 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6500 1.3013 0.1915 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6584 1.8118 1.2405 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0658 -0.8257 -0.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8195 -0.6343 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 0.3588 0.6265 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2231 1.6600 0.4345 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2925 0.1034 -0.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8400 2.1927 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1514 3.0397 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8692 1.4471 -1.0036 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2837 2.7462 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 1.3952 -0.4524 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5723 -2.0774 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3334 -0.7385 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3200 0.2012 0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3928 -0.6354 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 -1.2849 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6852 -2.8240 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8476 -1.9110 -0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5320 -0.1377 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 2.6628 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 -2.1355 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4149 -2.5522 -0.0431 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3210 -1.3473 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 -3.1764 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 0.2671 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5174 0.5953 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 1.0976 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2263 2.0758 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 -1.3943 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -1.1313 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 0.0298 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5791 1.9926 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7555 0.3696 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3228 2.5435 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5124 3.0993 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 3.4671 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 3.8156 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 1.2825 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 2.4437 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8246 3.6830 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6778 -0.4570 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7517 -1.6612 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -1.7802 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7436 -2.7713 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7122 0.5078 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2599 0.0246 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 -0.8795 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9427 -0.4526 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5240 -1.9661 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 -1.8230 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2781 -3.3045 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0526 -3.6273 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5452 -2.4664 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2274 0.7072 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 -0.3180 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 2.9753 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 2.5172 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7962 3.4953 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5903 -3.0039 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -1.8808 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0001 -3.3179 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1116 -1.5960 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8232 -1.0816 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5333 1.9711 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7029 0.1421 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 -0.9999 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3040 -2.4908 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7744 -3.4755 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3305 -4.0733 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 71 1 0 0 0 0
2 18 1 0 0 0 0
2 72 1 0 0 0 0
3 25 1 0 0 0 0
3 73 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 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
26 30 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
4.2 InChl
InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16+,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1
4.3 InChlKey
IUKLSMSEHKDIIP-QHGMWKTKSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@H](C6)O)C)O)(C)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
