3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 0 0 0 0 0 0999 V2000
4.3272 1.3576 2.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1211 2.8329 1.9449 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 3.0144 -1.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3085 1.4742 -2.2173 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0194 -2.8437 -1.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8272 -3.3104 1.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6919 0.4215 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 -0.4494 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9818 0.4642 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 -1.7360 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 1.2223 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 -0.3769 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 -1.4473 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6647 1.2245 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1685 1.3033 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 0.3373 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8707 2.0497 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9560 0.3619 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 2.0867 2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 -2.2785 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4265 -0.1568 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8935 2.1461 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9686 -0.5606 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 1.3147 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 -0.5752 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6645 -1.4727 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 2.1912 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0577 -2.0417 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4124 -0.9796 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 -1.4666 1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2770 -0.6266 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6307 -2.3858 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2284 -1.5396 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9049 -2.4197 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4427 0.4653 3.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2551 2.3991 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 -0.7476 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7179 0.1269 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 -2.2675 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 -2.3946 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 2.7224 2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4408 -3.1113 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7858 0.6826 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4558 -0.6349 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3110 2.9091 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4573 -0.7712 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1489 -2.1610 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6198 -0.0392 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3903 -3.0828 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9579 2.7083 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2138 -1.5584 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9073 2.8824 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2515 -0.5684 3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 0.7532 4.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4629 0.5308 3.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8908 -2.5334 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2226 2.2171 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 3.4208 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3680 2.2976 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6533 -3.1917 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 35 1 0 0 0 0
2 17 1 0 0 0 0
2 50 1 0 0 0 0
3 22 1 0 0 0 0
3 52 1 0 0 0 0
4 24 1 0 0 0 0
4 36 1 0 0 0 0
5 28 1 0 0 0 0
5 56 1 0 0 0 0
6 34 1 0 0 0 0
6 60 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 21 1 0 0 0 0
13 20 1 0 0 0 0
14 16 2 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 41 1 0 0 0 0
20 28 2 0 0 0 0
20 42 1 0 0 0 0
21 29 2 0 0 0 0
21 43 1 0 0 0 0
22 27 2 0 0 0 0
23 26 2 0 0 0 0
23 31 1 0 0 0 0
24 27 1 0 0 0 0
25 30 2 0 0 0 0
25 44 1 0 0 0 0
26 30 1 0 0 0 0
26 32 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
31 33 2 0 0 0 0
31 48 1 0 0 0 0
32 34 2 0 0 0 0
32 49 1 0 0 0 0
33 34 1 0 0 0 0
33 51 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol
4.2 InChl
InChI=1S/C30H24O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3,5-7,9-14,31-34H,4,8H2,1-2H3
4.3 InChlKey
LCCDZCVHGDFKNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=C(C(=C1)O)C3=C4C=CC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白及 |
Bletilla Striata (Thunb.Ex A.Murray)Rchb.F. |
- |
7. 相关靶点
8. 相关疾病
