3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
0.0967 -2.3173 -0.9385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 1.8698 -0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 1.4698 1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1745 2.2297 0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0589 0.4573 0.4774 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5597 0.8387 0.4459 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0257 -1.6073 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 -0.3187 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2216 -0.8703 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4384 -1.9942 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 -2.7459 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 -0.0691 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7066 0.4073 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6017 -1.0868 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 -3.4515 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7277 -3.7835 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 1.1493 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 -0.8844 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 0.3357 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8632 3.1144 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8022 1.3499 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9961 0.5544 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 0.1722 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 4.1661 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4222 0.4732 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3408 0.1044 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7920 0.4367 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2906 1.2229 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2809 -1.1463 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 -0.7515 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 -2.3247 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 -2.8447 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1615 -0.2443 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7376 0.0407 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7779 1.4017 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1804 -4.2178 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3754 -3.9319 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 -2.7466 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9985 -4.5346 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1083 -3.3071 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 -4.3113 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6816 1.2230 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5339 -1.6885 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 3.4159 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 3.1071 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 2.2998 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2658 -0.0100 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 1.6085 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8449 -0.8955 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 0.7168 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 4.2607 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 3.8849 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0178 5.1402 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 2.9650 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7178 -0.0856 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5317 1.5394 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 -0.9663 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0339 0.6457 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9178 1.5075 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4313 0.1638 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1411 -0.1116 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 42 1 0 0 0 0
4 17 1 0 0 0 0
4 54 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R,10R)-10-ethoxy-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9-diol
4.2 InChl
InChI=1S/C23H34O4/c1-6-8-9-10-15-13-17(24)20-18(14-15)27-22(3,4)16-11-12-23(5,25)21(19(16)20)26-7-2/h13-14,21,24-25H,6-12H2,1-5H3/t21-,23-/m1/s1
4.3 InChlKey
HRAUOPAWWNBNRN-FYYLOGMGSA-N
4.4 Canonical SMILES
CCCCCC1=CC(=C2C(=C1)OC(C3=C2C(C(CC3)(C)O)OCC)(C)C)O
4.5 lsomeric SMILES
CCCCCC1=CC(=C2C(=C1)OC(C3=C2[C@H]([C@](CC3)(C)O)OCC)(C)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
