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
-4.7818 -2.2175 0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0547 -2.0155 1.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2314 2.2827 -0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8290 0.8191 0.9058 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.9881 0.0514 -0.0143 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2931 -0.3838 0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8824 -1.4720 0.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3745 -1.7547 0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3890 0.5969 0.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7166 0.5923 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 -0.4453 0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4960 -1.4931 -0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3852 -0.1802 -0.6014 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8063 -2.2117 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 -2.7729 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2623 -1.7252 -0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7690 -2.8680 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9826 -1.5560 0.1165 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4858 2.1043 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 0.9187 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6321 -0.1348 0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8252 0.3175 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6957 0.4438 1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9141 2.6493 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9194 1.8168 -0.7238 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9432 0.4161 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7961 -2.5493 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4775 2.1356 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7969 2.7622 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6133 1.7883 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 4.0846 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 0.2345 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -0.1610 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -1.7155 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1621 -2.0881 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 0.5113 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 1.6289 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -0.7761 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 -1.1387 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1059 0.0808 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -2.0352 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7439 -3.2893 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1379 -2.4833 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1977 -3.7568 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8809 -2.1570 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 -3.3456 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2399 -3.5345 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 1.6083 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 1.3296 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 2.2632 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 2.6968 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5953 -0.2300 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4988 -0.2202 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2051 0.1067 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 1.0235 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6946 0.8030 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6444 -0.5875 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2308 2.7161 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9324 3.6845 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 1.9736 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 0.4895 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 -0.2595 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8636 -2.4804 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 -2.3781 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -3.5831 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4061 2.0222 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8557 2.8205 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 2.9822 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6197 1.6733 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7398 2.1872 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 -3.1868 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 -2.0873 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2674 3.2272 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 3.9401 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7514 4.5424 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9453 4.7931 0.3781 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,9R,10S,11S,14R,15S,17R,18S,20S,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-UNDFRZIUSA-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
