3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
2.2528 1.4713 1.6193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 -2.4656 -0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 -1.0717 0.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0432 1.4113 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0182 2.9321 0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 -0.3134 3.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 1.9570 -2.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 -1.0108 -1.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 2.4561 -0.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -3.2334 -1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 1.4116 -1.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 -0.2319 0.6906 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1531 0.6087 -0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2586 -0.2708 0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6995 0.4215 0.1563 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3935 -1.6894 0.8332 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6527 1.1906 0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3507 2.0685 -0.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1870 0.5513 1.9880 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9911 -1.1281 0.1551 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8776 2.1690 -0.6485 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0875 -1.8549 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 -0.9277 -1.2973 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6057 1.0369 -0.9560 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1042 1.0405 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4763 -1.4611 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 -2.3167 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 0.6740 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4260 -0.6260 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8810 -2.7991 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0948 0.1494 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 -2.2181 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 2.4536 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 1.1469 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7099 -1.5159 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 3.1909 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 -1.5161 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 -2.9298 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 -0.3831 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2834 0.6860 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9488 2.1198 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 0.5943 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1673 0.8941 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 -2.0103 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 2.3564 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 3.8406 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 0.1570 3.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 2.6490 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4812 -0.8712 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 -1.3551 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 2.7714 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 -2.9646 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 -2.8782 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3973 -3.6066 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 27 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 17 1 0 0 0 0
4 45 1 0 0 0 0
5 18 1 0 0 0 0
5 46 1 0 0 0 0
6 19 1 0 0 0 0
6 47 1 0 0 0 0
7 21 1 0 0 0 0
7 48 1 0 0 0 0
8 23 1 0 0 0 0
8 50 1 0 0 0 0
9 24 1 0 0 0 0
9 51 1 0 0 0 0
10 27 2 0 0 0 0
11 28 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 22 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 27 1 0 0 0 0
23 39 1 0 0 0 0
24 28 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
28 29 1 0 0 0 0
29 49 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R,19S)-2,3,12,15,16,17,19-heptahydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
4.2 InChl
InChI=1S/C19H24O11/c1-5-3-7(20)11(22)16(2)6(5)4-8-17-10(16)9(21)12(23)19(28,30-15(17)26)18(17,27)13(24)14(25)29-8/h3,6,8-13,15,21-24,26-28H,4H2,1-2H3/t6-,8+,9+,10+,11+,12-,13-,15-,16-,17+,18-,19+/m0/s1
4.3 InChlKey
JVFHYOZKPLJEPY-YPQGEAMNSA-N
4.4 Canonical SMILES
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(O[C@@H]5O)O)O)O)C)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
7. 相关靶点
8. 相关疾病
