3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
2.6629 -1.6386 2.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 1.4405 -2.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3142 -0.3868 0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7995 -0.6157 0.2231 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0813 0.3206 -0.1139 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4776 0.0444 -0.3566 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0201 1.6408 0.7761 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6429 -0.8013 1.7904 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0685 0.6522 -1.6507 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5345 0.5856 -1.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9246 -2.0249 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 1.3851 -2.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 1.3344 2.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 0.5001 2.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 -0.8166 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4223 -0.4195 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7027 -2.9195 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 -2.2308 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1708 2.6445 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 -0.4280 -2.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0866 -0.2641 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 -3.0559 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1725 -1.1394 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6363 1.0727 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0484 -2.5278 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 -4.5498 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 0.9514 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 2.3820 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8844 2.0487 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 3.4911 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3217 3.3247 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 0.9301 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1116 2.1932 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 -1.3048 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 -0.2726 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 1.2974 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -2.5642 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1120 -1.9515 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8865 1.6328 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 2.3627 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 2.2719 2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7998 0.8332 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 0.2835 3.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7653 1.0882 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2913 0.2110 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 -0.7446 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5340 -1.3016 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 -3.4416 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 -3.6790 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1829 3.0815 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 3.4882 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1478 2.2012 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 0.0996 -3.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 -1.1517 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6419 -0.9723 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 -1.7862 3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 0.8705 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9266 -3.1613 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0206 -4.8906 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -5.0378 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 -4.9042 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2458 -0.7701 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 2.5593 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9569 1.9148 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5236 4.4917 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9651 4.1960 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 56 1 0 0 0 0
2 9 1 0 0 0 0
2 57 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
3 62 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 33 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
29 31 1 0 0 0 0
29 64 1 0 0 0 0
30 31 2 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,6S,7R,10S,11S)-3,6,7,15-tetramethyl-18-azahexacyclo[12.11.0.02,11.06,11.017,25.019,24]pentacosa-1(14),15,17(25),19,21,23-hexaene-5,10-diol
4.2 InChl
InChI=1S/C28H35NO2/c1-15-13-21-24(19-7-5-6-8-20(19)29-21)25-18(15)11-12-28-22(30)10-9-17(3)27(28,4)23(31)14-16(2)26(25)28/h5-8,13,16-17,22-23,26,29-31H,9-12,14H2,1-4H3/t16-,17-,22+,23-,26+,27-,28+/m1/s1
4.3 InChlKey
CXQOHHTZVIKVEM-KOOUEZQKSA-N
4.4 Canonical SMILES
CC1CCC(C23C1(C(CC(C2C4=C(CC3)C(=CC5=C4C6=CC=CC=C6N5)C)C)O)C)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]([C@]23[C@]1([C@@H](C[C@H]([C@H]2C4=C(CC3)C(=CC5=C4C6=CC=CC=C6N5)C)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
