3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 83 0 1 0 0 0 0 0999 V2000
-0.6972 -2.2508 -1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 -3.2627 1.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4866 -2.4174 0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0290 -1.1683 1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4537 2.3701 0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6167 1.3182 -0.0561 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.1940 0.1761 -0.3963 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5477 -1.5935 -0.4050 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1531 -0.2332 -0.6685 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9259 -1.2194 0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4651 0.8430 0.1934 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5621 -0.1144 -0.0394 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8389 0.8480 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 -1.3602 -0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6539 -0.1310 -0.1086 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2536 -2.4894 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 -2.1537 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7113 -2.6702 0.0931 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4141 -1.5500 0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9021 -1.1743 -0.0165 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2343 1.1766 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 2.1863 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4607 0.1974 -0.5327 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0077 0.4628 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3120 1.1251 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 2.7937 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2507 1.8101 -0.3743 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9336 0.4089 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7497 -2.3355 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1330 2.6268 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5591 2.9040 -0.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4789 1.7797 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6155 3.0970 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 0.0741 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 -0.1103 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 -1.1308 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4724 -0.0592 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7451 1.7683 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 1.0897 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 -1.4165 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 -0.2499 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 -3.4820 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 -2.0825 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 -2.3546 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9250 -3.1295 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7524 -3.4043 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3922 -1.5156 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2040 1.2190 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 2.0277 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 2.0307 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 2.9140 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 0.1847 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8242 -0.2175 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0776 0.5667 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5134 1.8510 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2202 1.5459 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0807 0.2274 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0552 -3.1398 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0968 3.1581 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2755 3.6871 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3962 1.6523 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5773 -0.3429 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0372 0.2761 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3412 -3.3146 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8153 -2.2895 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7623 -2.3310 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4808 3.4264 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1125 2.6905 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2597 -2.6935 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 3.8399 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4883 1.9093 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5733 1.8270 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3026 -3.2901 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 -2.0861 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1712 1.7367 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6415 3.3009 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 3.9500 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 2.2198 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 58 1 0 0 0 0
2 18 1 0 0 0 0
2 69 1 0 0 0 0
3 19 1 0 0 0 0
3 73 1 0 0 0 0
4 20 1 0 0 0 0
4 74 1 0 0 0 0
5 27 1 0 0 0 0
5 75 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 21 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 18 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 29 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 32 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,6S,9S,10S,11R,12S,14R,15R,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,12,14,17,20-pentol
4.2 InChl
InChI=1S/C27H45NO5/c1-14-4-5-23-26(3,32)24-16(13-28(23)12-14)17-9-18-19(27(17,33)11-22(24)31)10-21(30)20-8-15(29)6-7-25(18,20)2/h14-24,29-33H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24+,25+,26+,27-/m0/s1
4.3 InChlKey
IDFMBIWPULRZOJ-LPMWXLNZSA-N
4.4 Canonical SMILES
CC1CCC2C(C3C(CC4(C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)O)O)(C)O
4.5 lsomeric SMILES
C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@@]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)O)O)(C)O
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
