3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
4.0483 1.2982 1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5760 0.7805 -1.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 2.2061 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 -2.7869 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4033 -2.3465 -0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 0.4217 0.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0367 -0.9898 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 0.5247 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -0.6214 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3283 -2.0411 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 -2.0033 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 -0.4461 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 0.8825 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7547 0.8619 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 1.8063 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 1.9762 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1943 0.9912 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1622 -1.6214 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1176 -0.0191 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6614 -1.3789 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3831 0.5996 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1356 1.9566 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7032 -0.0509 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8379 -1.1759 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1233 -1.0924 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 -3.0375 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 -1.8820 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 -2.4885 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3546 -2.5982 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 1.9332 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 0.2825 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 2.6946 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 2.9850 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0203 1.2609 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 1.0776 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7681 2.8326 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7793 -0.6570 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8636 -0.7042 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5135 0.6853 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 13 1 0 0 0 0
2 35 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 18 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3/t18-/m1/s1
4.3 InChlKey
TZHMQUSSYNZSTA-GOSISDBHSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(CO)O
4.5 lsomeric SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(CO)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白花丹参 |
Whiteflower Danshen |
Salvia miltiorrhiza f. alba |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
7. 相关靶点
8. 相关疾病
