3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
0.8355 0.1620 -3.3471 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4402 -1.3837 -3.8623 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6648 -2.0631 2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7646 -2.6789 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -3.5633 0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8165 2.3995 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0468 0.7777 0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3774 1.9513 -2.0888 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2101 0.4642 -0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3450 -0.2984 0.6416 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6399 0.6747 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 1.8482 1.9109 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2992 1.7254 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6369 2.6212 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 -1.3890 1.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5679 -0.5093 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 0.8174 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 2.7714 3.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1773 -0.9287 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0886 2.0763 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6777 -0.0964 -1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 3.9367 3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -1.9716 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 0.6318 -2.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5067 -2.1706 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 -0.8949 -1.4332 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4976 -3.1378 2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0154 -1.0324 -2.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 -0.4425 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 -3.7370 3.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4628 0.7850 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 -1.2563 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7073 1.1986 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7012 -0.8426 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8265 0.3849 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6244 3.1703 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2681 -0.8925 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 0.1328 2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 1.0705 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 1.4669 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 1.4324 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 2.3524 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 3.1284 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 3.4073 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2615 -2.1387 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2588 -1.3141 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7236 -0.9757 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 3.1520 2.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 2.2021 4.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -0.7272 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4173 -0.0102 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6301 3.0539 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 -1.1694 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 3.6021 3.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2331 4.6667 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 4.4675 4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9643 2.7148 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7346 0.3298 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6080 -2.5981 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2666 -2.9583 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2789 -0.0832 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 -1.8443 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 -0.1200 -3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 -4.0853 3.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4952 -4.5916 3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 -2.9963 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 1.3779 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 -2.2157 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5649 -1.4864 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7012 0.0895 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8956 4.0911 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8805 2.6579 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 3.4696 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 16 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 23 2 0 0 0 0
5 27 2 0 0 0 0
6 33 1 0 0 0 0
6 36 1 0 0 0 0
7 35 1 0 0 0 0
7 70 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
8 57 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 2 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
31 67 1 0 0 0 0
32 34 2 0 0 0 0
32 68 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 69 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,6R,10S,11R,13S)-13-ethyl-6-(4-hydroxy-3-methoxyphenyl)-8-oxo-1-(1H-pyrrol-3-yl)-3,4-dithiabicyclo[9.4.0]pentadecan-10-yl] acetate
4.2 InChl
InChI=1S/C28H37NO5S2/c1-4-19-7-9-28(22-8-10-29-15-22)17-36-35-16-21(20-5-6-25(32)27(13-20)33-3)12-23(31)14-26(24(28)11-19)34-18(2)30/h5-6,8,10,13,15,19,21,24,26,29,32H,4,7,9,11-12,14,16-17H2,1-3H3/t19-,21-,24-,26-,28+/m0/s1
4.3 InChlKey
OOBVZQOHZBMRFU-JQLNUCGTSA-N
4.4 Canonical SMILES
CC[C@H]1CC[C@@]2(CSSC[C@H](CC(=O)C[C@@H]([C@@H]2C1)OC(=O)C)C3=CC(=C(C=C3)O)OC)C4=CNC=C4
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
