3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-3.7600 -0.5657 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 -3.6811 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1007 -2.8372 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9249 3.0817 -0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9137 1.0130 0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0972 0.0371 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2963 0.7579 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4760 0.3160 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 -1.3236 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4070 -0.7415 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 0.7435 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 1.8589 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0024 1.6476 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 -0.5871 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 -1.6737 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 -2.3642 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 -2.0693 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7802 0.8696 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4962 0.8590 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 2.2348 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2549 1.7564 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0785 -0.9015 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6040 1.4484 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0150 0.1212 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7024 2.8555 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 2.4519 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 -2.8728 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2669 1.8316 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4903 0.0684 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9475 0.7592 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1797 0.7445 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2156 0.0543 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0186 1.8171 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 3.1027 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 2.4385 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3144 2.1460 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4155 -1.9324 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3463 2.2351 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0634 -0.1163 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 -3.7870 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 3.6192 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 40 1 0 0 0 0
3 15 2 0 0 0 0
4 21 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 21 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
16 17 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,11-dihydroxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one
4.2 InChl
InChI=1S/C19H17NO4/c1-19(2)8-7-10-14(24-19)9-13(22)15-17(10)20(3)16-11(18(15)23)5-4-6-12(16)21/h4-9,21-22H,1-3H3
4.3 InChlKey
JZQDCDLYNFZBIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 马尾莲 |
root and rhizome of Manyleaf Meadowrue |
Radix et Rhizoma Thalictri |
7. 相关靶点
8. 相关疾病
