3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
5.1085 2.2351 0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2247 -2.3632 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8105 -0.8810 0.1940 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3155 0.4545 -0.6708 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0176 -0.0272 -0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4411 1.7927 -0.4539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8047 1.3813 0.1259 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7064 0.4164 -0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2878 -0.7135 0.1222 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6484 -0.6557 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 1.6777 -0.4163 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3056 2.7637 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 0.2060 -0.2640 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7597 2.9661 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 2.3013 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 1.6198 0.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4704 -0.8508 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4992 -2.0910 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 0.2606 -0.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2687 1.6311 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 -0.9210 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8370 -0.3929 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 -2.7157 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0257 -1.7664 -0.5210 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0426 0.1767 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 -2.1771 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7611 2.8083 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8155 -2.3106 0.5586 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7202 -1.1648 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4517 -3.6602 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4468 0.3357 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1472 0.0573 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5815 2.2684 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 1.3190 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5866 0.4087 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4866 -0.8823 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -1.5772 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 1.6990 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 3.7318 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 2.3912 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 0.3132 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2824 3.4406 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 3.6882 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 3.2544 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0491 2.5121 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 1.7130 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 -0.9284 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 -1.7212 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4189 -1.9788 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 -2.7894 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 0.2061 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 -1.4069 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0873 0.0205 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3457 -1.5594 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6537 0.2675 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9457 -0.4592 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8918 -3.0518 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 -3.6306 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1372 -1.6431 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6952 0.9563 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9759 0.3463 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8033 -2.9884 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5381 -2.3132 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 3.7644 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9088 2.7129 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7434 2.8819 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6848 -2.2545 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6750 -1.2028 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9509 -1.2565 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 -2.4605 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 -4.4826 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4239 -3.7607 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 -3.7782 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 24 1 0 0 0 0
2 70 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 31 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 7 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 25 1 0 0 0 0
19 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 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
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
4.2 InChl
InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+,22-,23+,24-,25+,27-/m1/s1
4.3 InChlKey
MWBJDDYEYGDWCZ-PAYGNFRXSA-N
4.4 Canonical SMILES
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C
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
