3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 83 0 1 0 0 0 0 0999 V2000
0.4848 2.1436 0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 2.0043 1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 3.2595 1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1578 1.5101 -0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4232 -1.6468 -0.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 2.4848 -4.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5916 -0.9396 1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4066 2.7881 -3.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0024 -1.6488 -0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4467 -1.4381 3.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9630 2.1788 1.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6283 0.7013 2.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 -1.6135 -1.3986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7277 -2.9643 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4982 -1.8226 -0.8660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5916 -0.5329 -0.4553 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8188 -0.4657 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -3.7413 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 0.2417 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 -2.9131 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6421 -3.7707 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1935 -2.7601 -1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 -3.8231 -2.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 0.3384 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 0.0966 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 1.4821 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 -4.8103 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 1.3546 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9470 0.4914 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 2.0388 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 1.0129 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3466 -0.5672 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 1.3110 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 1.8338 -2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 -0.2073 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5657 0.1364 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5096 1.9834 -2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4427 1.3834 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 0.0189 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5557 0.8661 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8275 -0.4314 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5875 2.0705 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2095 -0.6020 2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9681 0.2583 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8484 1.5077 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8677 1.0948 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5213 -0.3696 2.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3491 0.4771 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1418 -1.1953 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1534 -2.0414 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 -1.0610 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 -3.3147 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -4.7725 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5804 -2.9962 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 -2.3096 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 -3.7190 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2645 -2.1288 -2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 -4.7726 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9815 -4.0688 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 -3.2989 -3.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 -5.8132 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 -4.7594 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0702 -4.6748 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2972 0.9274 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 2.7566 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1378 3.7593 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4908 3.0449 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 2.2625 -4.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 3.1661 -3.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9527 -0.1773 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5111 1.7552 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9013 -0.8487 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1469 -2.0485 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 -1.5316 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6957 3.0243 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0566 1.3105 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 65 1 0 0 0 0
2 28 1 0 0 0 0
2 38 1 0 0 0 0
3 30 1 0 0 0 0
3 66 1 0 0 0 0
4 33 1 0 0 0 0
4 40 1 0 0 0 0
5 32 2 0 0 0 0
6 34 1 0 0 0 0
6 68 1 0 0 0 0
7 35 2 0 0 0 0
8 37 1 0 0 0 0
8 69 1 0 0 0 0
9 41 1 0 0 0 0
9 73 1 0 0 0 0
10 43 1 0 0 0 0
10 74 1 0 0 0 0
11 45 1 0 0 0 0
11 75 1 0 0 0 0
12 48 1 0 0 0 0
12 76 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 49 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 25 2 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 26 2 0 0 0 0
20 21 2 0 0 0 0
20 54 1 0 0 0 0
21 27 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 29 1 0 0 0 0
24 31 2 0 0 0 0
25 28 1 0 0 0 0
25 32 1 0 0 0 0
26 30 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 30 2 0 0 0 0
29 33 2 0 0 0 0
29 35 1 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 37 2 0 0 0 0
35 39 1 0 0 0 0
36 38 1 0 0 0 0
36 41 2 0 0 0 0
38 42 2 0 0 0 0
39 40 1 0 0 0 0
39 43 2 0 0 0 0
40 46 2 0 0 0 0
41 44 1 0 0 0 0
42 45 1 0 0 0 0
42 67 1 0 0 0 0
43 47 1 0 0 0 0
44 45 2 0 0 0 0
44 70 1 0 0 0 0
46 48 1 0 0 0 0
46 71 1 0 0 0 0
47 48 2 0 0 0 0
47 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,8aS,12aR)-1,3,6,7-tetrahydroxy-9,9,11-trimethyl-8-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)-8,8a,10,12a-tetrahydroindeno[1,2-a]xanthen-13-one
4.2 InChl
InChI=1S/C36H28O12/c1-11-4-15-21-26(32(45)33(46)35-27(21)31(44)25-17(40)6-13(38)8-20(25)48-35)22(28(15)36(2,3)10-11)14-9-18(41)29(42)34-23(14)30(43)24-16(39)5-12(37)7-19(24)47-34/h4-9,15,22,28,37-42,45-46H,10H2,1-3H3/t15-,22-,28-/m0/s1
4.3 InChlKey
KAPVRSRPLHVWCH-JNFGOLMQSA-N
4.4 Canonical SMILES
CC1=CC2C(C(C3=C(C(=C4C(=C23)C(=O)C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C7=C6C(=O)C8=C(C=C(C=C8O7)O)O)O)O)C(C1)(C)C
4.5 lsomeric SMILES
CC1=C[C@@H]2[C@@H]([C@H](C3=C(C(=C4C(=C23)C(=O)C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C7=C6C(=O)C8=C(C=C(C=C8O7)O)O)O)O)C(C1)(C)C
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
