3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
1.9068 -0.2606 1.9096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1860 -2.7204 -0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2851 -1.1747 -0.1708 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 1.5816 -1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5285 2.6414 -0.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0942 0.5338 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 -0.8347 -1.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5812 3.1709 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 0.8388 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1867 2.0954 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 2.2433 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2907 2.3054 -2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7954 1.0139 -2.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 -0.2505 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7431 -1.9164 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9688 1.2136 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 -2.3132 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 -2.0668 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3522 0.6623 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 -1.9773 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9435 -0.3537 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0868 -1.7845 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2501 -1.7346 0.3435 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3330 -2.5728 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 -0.8978 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0405 1.0572 2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0718 0.4413 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2223 -1.2387 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 1.4396 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 -0.2405 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7491 1.0987 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7478 3.5096 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9396 -0.7410 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 3.8357 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 3.8102 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 2.5047 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 1.8628 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5728 1.9308 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 3.1616 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 3.1334 -3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 1.6207 -3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0864 2.7176 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2759 1.8220 -3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 0.4299 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2917 0.3719 -3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2790 -2.8987 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2422 -1.7136 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 1.6873 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3014 0.3795 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 -3.1457 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 -2.6336 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 -1.6676 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0985 -2.8835 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0062 -0.4974 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9557 0.0640 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3444 -1.5118 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 -1.9980 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 -3.2933 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 -3.1041 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -1.7511 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0298 0.6676 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 1.7806 3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9125 -2.7446 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3465 0.7219 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3915 -2.2783 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6447 2.4822 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6904 -0.5057 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3210 1.8760 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 23 1 0 0 0 0
2 63 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
15 18 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
28 30 2 0 0 0 0
28 65 1 0 0 0 0
29 31 2 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
31 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
4.2 InChl
InChI=1S/C28H37NO2/c1-19-10-11-22-12-13-24-26(28(22,3)4)25(18-20(2)17-23(30)16-19)29(27(24)31)15-14-21-8-6-5-7-9-21/h5-9,17,22-23,25,30H,1,10-16,18H2,2-4H3/b20-17+/t22-,23+,25-/m0/s1
4.3 InChlKey
WKVRSJMJFGOQJH-RMYFHRDXSA-N
4.4 Canonical SMILES
C/C/1=C\[C@@H](CC(=C)CC[C@H]2CCC3=C(C2(C)C)[C@H](C1)N(C3=O)CCC4=CC=CC=C4)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
