3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 1 0 0 0 0 0999 V2000
1.1976 -0.4167 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 3.9922 -1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 -2.5233 0.4837 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4634 -1.2979 -1.1964 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.4730 1.8763 0.1773 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5773 0.8733 -0.7167 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.5474 0.4756 0.4141 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1139 -1.0537 0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9251 2.0555 -0.0094 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0796 1.2132 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3559 -0.3343 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 2.0357 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8371 1.2555 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3466 -1.9631 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0564 -2.6910 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1165 2.8696 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9787 -3.4301 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2534 -3.6306 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0615 2.8151 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6130 2.6262 2.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2457 2.0465 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7202 1.7832 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 0.5461 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 2.7736 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 0.2622 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9232 -1.0698 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 2.5182 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 1.2729 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 -1.9936 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 -1.3633 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 -3.3993 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6658 -2.6538 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 -1.6921 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -3.7781 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 0.2304 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 0.5798 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 -1.3498 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1330 3.0075 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5618 0.8566 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 2.2892 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4391 -0.0951 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 -0.7785 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3151 1.2159 2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1061 -1.6723 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7986 -1.8401 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2801 -2.9608 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 -2.8304 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3069 3.9272 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 2.6551 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8828 -4.0483 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 -3.7644 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 -4.6704 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 -3.4573 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 3.8547 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 2.6564 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 3.3196 3.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4173 1.6114 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0540 3.0461 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1246 1.3451 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7394 3.2791 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 1.1189 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8846 -1.4265 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 -0.5467 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 -3.4947 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 -4.1248 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7182 -2.9370 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 -2.4826 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 -4.6990 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9667 -3.9863 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 4.5464 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 33 1 0 0 0 0
2 24 1 0 0 0 0
2 70 1 0 0 0 0
3 33 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 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 20 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 22 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 34 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
4.2 InChl
InChI=1S/C29H36N2O3/c32-26-11-10-22-21-7-1-2-8-23(21)29(33)34-28(22)24(26)17-31-13-5-6-18-14-19-15-20(27(18)31)16-30-12-4-3-9-25(19)30/h10-11,14,19-20,25,27,32H,1-9,12-13,15-17H2/t19-,20-,25+,27+/m0/s1
4.3 InChlKey
HVGLMGJCHJOAAV-LPDFMRIUSA-N
4.4 Canonical SMILES
C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3N(CCC4)CC5=C(C=CC6=C5OC(=O)C7=C6CCCC7)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
