3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 1 0 0 0 0 0999 V2000
4.1659 -0.8659 -1.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 -4.1747 -0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5904 -0.7888 2.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 0.7746 3.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6597 2.7260 1.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6440 -2.0757 -3.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 0.4766 -0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 -2.4877 -0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -1.4818 -1.7981 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 3.2111 0.2121 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0558 2.5659 -1.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9488 4.9898 -1.0517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6978 4.3875 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 3.8134 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 3.9941 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8323 5.0586 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2073 1.6096 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3053 -0.6864 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 -1.7332 0.4300 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1299 -2.6602 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8634 -3.7996 1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 -2.0175 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4663 -3.2086 3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -4.7187 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -1.0336 -2.3120 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3214 -1.3291 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 0.4051 -2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 -0.4552 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 1.5721 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 -2.9592 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 -0.8173 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 0.3870 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8884 1.3767 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5666 -2.4280 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -0.2552 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0209 0.1881 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 2.1569 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 0.9732 1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 1.9564 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 -1.9639 -2.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8986 -2.3830 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1926 -2.0727 2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2199 1.5290 4.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9527 2.2443 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8645 2.5584 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 2.0313 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 5.9393 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2311 5.0440 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9388 4.0787 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9061 3.7892 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5172 3.8721 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 3.7142 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5925 5.7974 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0435 2.0870 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5910 1.2491 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8840 0.5481 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6936 -1.2315 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9830 -2.0605 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4509 -3.1083 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9766 -3.3734 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0342 -4.4195 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2157 -1.6603 -3.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4957 -2.7058 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3749 -3.9992 3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 -2.4907 3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8496 -5.5334 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3578 -5.1658 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9373 -4.1676 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 0.5494 -3.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7312 0.5044 -3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 2.4949 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 1.7380 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 -0.1505 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -3.0734 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 0.4614 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8518 -1.4418 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3739 2.9210 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2161 -1.5710 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7201 -2.6233 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6573 -3.2664 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7753 -2.7281 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 -2.5056 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 -2.0113 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3412 2.6017 4.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1662 1.2963 4.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7971 1.2573 5.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6972 2.9612 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1476 1.2746 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0407 2.1602 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 30 2 0 0 0 0
3 36 1 0 0 0 0
3 42 1 0 0 0 0
4 38 1 0 0 0 0
4 43 1 0 0 0 0
5 39 1 0 0 0 0
5 44 1 0 0 0 0
6 40 2 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 56 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
8 60 1 0 0 0 0
9 25 1 0 0 0 0
9 40 1 0 0 0 0
9 76 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 45 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 16 2 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 61 1 0 0 0 0
22 30 1 0 0 0 0
22 31 2 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 34 2 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 32 1 0 0 0 0
28 35 2 0 0 0 0
29 33 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
31 73 1 0 0 0 0
32 33 1 0 0 0 0
32 36 2 0 0 0 0
33 37 2 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 77 1 0 0 0 0
38 39 2 0 0 0 0
40 41 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
44 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylpentanamide
4.2 InChl
InChI=1S/C35H45N3O6/c1-19(2)13-29(35(41)36-18-24-15-21-7-8-22(24)14-21)38-28-12-10-25-26(17-30(28)40)27(37-20(3)39)11-9-23-16-31(42-4)33(43-5)34(44-6)32(23)25/h7-8,10,12,16-17,19,21-22,24,27,29H,9,11,13-15,18H2,1-6H3,(H,36,41)(H,37,39)(H,38,40)/t21?,22?,24?,27-,29-/m0/s1
4.3 InChlKey
SPDNDSIWUKVGAP-WMCFXNMGSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)NCC1CC2CC1C=C2)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C
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
