3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
2.8073 0.2935 2.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 -2.5469 0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5832 1.2901 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9824 0.8157 -0.2578 N 0 0 1 0 0 0 0 0 0 0 0 0
0.1902 0.7967 -1.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2026 0.5803 -0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3525 -0.5129 -1.6483 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6354 -0.8218 -0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4788 0.5720 0.2649 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4990 0.6563 -0.2116 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9675 1.3321 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 -0.6812 0.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5154 -0.3542 -0.4646 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6484 -1.6564 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 -1.7119 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3710 -1.9131 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -0.7378 1.3851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9811 -1.7692 -0.7909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7566 0.8485 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 2.0009 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1324 -0.4552 0.4934 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1706 0.1245 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8695 -0.3842 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4535 2.0571 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4280 -0.4075 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 1.0894 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -2.0679 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4007 1.0234 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4445 1.1839 -0.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6575 -0.1016 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6377 1.4577 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3475 1.5256 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 1.0127 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6362 -0.2921 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3619 -1.2956 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 1.4764 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 1.1318 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 2.4154 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 -0.6775 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7075 0.1129 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 -1.4350 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1649 -2.5823 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8493 -1.3247 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2421 -2.7206 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -2.3911 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 -2.6655 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 -2.2982 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8135 0.1034 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6837 1.8293 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 2.3810 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4055 2.6915 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2396 -1.2765 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 0.8764 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 -0.0132 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 -0.8154 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8154 -0.8611 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 -0.9497 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8897 3.0512 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3713 1.8899 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 -1.3688 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3446 0.3512 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 2.0457 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2411 0.3153 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 -2.0113 2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -2.9034 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 -2.3039 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 2.0232 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5371 -0.0068 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8490 -0.9422 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 0.1171 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4880 -3.4306 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7741 0.6529 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4980 2.3940 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5604 1.5460 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 70 1 0 0 0 0
2 18 1 0 0 0 0
2 71 1 0 0 0 0
3 28 2 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 9 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 20 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
13 23 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 18 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
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 25 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 28 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 28 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 30 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 29 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,9S,10S,11R,14S,15S,18S,23R,24S)-10,17-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-one
4.2 InChl
InChI=1S/C27H43NO3/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/h15,17-25,30-31H,4-14H2,1-3H3/t15?,17-,18-,19+,20+,21-,22+,23-,24?,25+,26-,27+/m1/s1
4.3 InChlKey
KJGJWMOFWGENIQ-KKFIDCAVSA-N
4.4 Canonical SMILES
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(=O)C6)C)O)(C)O
4.5 lsomeric SMILES
CC1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC([C@@H]6[C@@]5(CCC(=O)C6)C)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
