3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
1.7039 2.0443 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 1.3175 0.9598 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 -0.9704 -0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7129 -3.7804 1.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6495 3.5126 -0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 2.1924 1.9889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4849 -2.3925 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2216 -1.7259 -0.2407 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7848 -2.0037 -1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 -2.0543 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 -0.2219 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 -1.0781 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 0.5824 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1743 0.1083 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 0.8911 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9830 -1.4087 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3450 0.3125 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 1.7872 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5995 -1.9554 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4542 0.5361 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 -0.6123 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6301 -3.3881 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 1.7579 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 2.5418 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 2.6077 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9997 -4.0022 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 1.9273 2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9761 2.3623 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 -1.8113 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 2.9235 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 -2.1438 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 -1.2582 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 -2.9694 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9550 -1.9624 -2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 -3.0656 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 -2.3121 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0598 -0.3155 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4218 2.3065 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 -1.0824 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8638 -2.7815 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 -1.7275 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 3.2064 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9534 -4.8277 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7050 -3.2575 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -4.4020 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1127 1.7403 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 1.1268 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 2.8732 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6406 2.8967 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5752 1.9508 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 3.0690 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6920 -2.0035 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4505 -1.3194 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0888 -2.7672 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 2.6297 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 2.0582 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5257 3.6656 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 22 2 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 15 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C23H27NO6/c1-13(25)24(2)17-9-7-14-11-20(28-4)22(29-5)23(30-6)21(14)15-8-10-19(27-3)18(26)12-16(15)17/h8,10-12,17H,7,9H2,1-6H3/t17-/m0/s1
4.3 InChlKey
AHZFWPXTSZCLDJ-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(=O)N(C)C1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
4.5 lsomeric SMILES
CC(=O)N(C)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
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
