3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
-4.3396 -1.4875 -2.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3396 -1.4874 2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 -2.9582 -1.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 -2.9581 1.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8821 3.0599 1.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8821 3.0598 -1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6671 -1.2566 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6671 -1.2565 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 -0.4122 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 -0.4122 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 -0.4332 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9753 -0.4332 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9970 0.4447 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 0.4447 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8942 -2.1315 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -2.1315 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 -1.3380 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1663 -1.3379 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6905 1.3096 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6905 1.3096 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 0.4535 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 0.4534 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 -2.1724 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 -2.1723 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4097 1.3014 1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4097 1.3013 -1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3168 0.5103 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3168 0.5104 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6658 2.1780 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6657 2.1779 -1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2771 1.3788 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2771 1.3787 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 2.2127 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9513 2.2127 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5312 -0.6594 -3.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 -0.6593 3.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4532 0.5084 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 0.5083 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 -2.8568 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3341 -2.8539 2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1617 1.9597 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 1.9596 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7011 -0.1325 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -0.1323 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4236 2.8388 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4235 2.8387 -2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2792 1.3808 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2792 1.3807 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9197 -2.8380 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2714 -3.4860 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2241 0.3752 -3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5920 -0.6731 -3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9604 -1.0605 -4.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 -1.0605 4.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2241 0.3753 3.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5920 -0.6729 3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7149 2.9500 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7149 2.9499 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 35 1 0 0 0 0
2 18 1 0 0 0 0
2 36 1 0 0 0 0
3 15 1 0 0 0 0
3 49 1 0 0 0 0
4 16 1 0 0 0 0
4 50 1 0 0 0 0
5 33 1 0 0 0 0
5 57 1 0 0 0 0
6 34 1 0 0 0 0
6 58 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 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 18 2 0 0 0 0
13 19 2 0 0 0 0
13 27 1 0 0 0 0
14 20 2 0 0 0 0
14 28 1 0 0 0 0
15 23 2 0 0 0 0
16 24 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
19 29 1 0 0 0 0
20 26 1 0 0 0 0
20 30 1 0 0 0 0
21 25 2 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 31 2 0 0 0 0
27 43 1 0 0 0 0
28 32 2 0 0 0 0
28 44 1 0 0 0 0
29 33 2 0 0 0 0
29 45 1 0 0 0 0
30 34 2 0 0 0 0
30 46 1 0 0 0 0
31 33 1 0 0 0 0
31 47 1 0 0 0 0
32 34 1 0 0 0 0
32 48 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol
4.2 InChl
InChI=1S/C30H22O6/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/h3-14,31-34H,1-2H3
4.3 InChlKey
CNLFNDMTGHNGIV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C3=C(C=CC2=C(C(=C1)O)C4=C5C=CC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)C=C(C=C3)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. |
- |
| 杜鹃兰 |
Appendiculate Cremastra |
Cremastra appendiculata |
7. 相关靶点
8. 相关疾病
