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
0.4797 2.7141 -0.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2039 2.3606 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 3.8139 0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7640 -0.0670 1.7647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2794 -1.5617 -0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 -2.2216 3.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 0.9931 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4477 -1.4574 3.6649 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8455 -1.6606 -0.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1627 2.1606 -2.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8749 2.3685 1.0948 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8243 2.0144 0.4746 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 -1.3932 -1.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7864 -2.7346 -1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3907 -1.5986 -1.1752 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6645 -0.1626 -1.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7408 -0.1925 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 -3.5158 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5879 0.6119 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4003 -2.6089 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 -3.4708 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 -2.4850 -2.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0559 -3.6145 -3.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 -0.4724 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 0.3603 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6466 1.9527 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 -4.4425 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0435 1.7100 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 -0.0852 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8829 2.4991 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 -1.1913 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 -0.4008 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 -0.4119 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 -1.5202 2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4986 0.6740 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4676 0.3080 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7998 -1.1315 2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3755 1.6495 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8947 1.0340 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 0.6417 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7016 -0.3488 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5235 2.3427 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6545 1.7549 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8454 0.3474 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7569 1.6913 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7714 0.9723 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9764 2.0823 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 1.6918 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 -1.0250 -2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 -1.9235 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 0.3943 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7325 -3.2137 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 -4.5709 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2863 -2.6446 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 -1.9741 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 -3.4310 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1847 -1.8796 -3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0338 -3.0906 -3.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 -3.8956 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6057 -4.5444 -3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 -5.4582 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2852 -4.2260 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 -4.4295 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -1.2332 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 2.2052 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 4.1960 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4513 3.3910 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1154 -2.3221 3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8328 -1.9536 4.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8084 -0.1571 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2038 0.6671 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5752 2.6430 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9861 -2.0499 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 1.8789 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6308 3.2852 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 1.6667 1.3556 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
(8R,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-WRINKVIFSA-N
4.4 Canonical 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
4.5 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
7. 相关靶点
8. 相关疾病
